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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:2 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1915955354 | CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1 | InChI=1S/C15H19N3O3/c1-2-20-15-17-12-6-5-10(8-13(12)18-15)14(19)16-9-11-4-3-7-21-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)(H,17,18) | MGWDKHBPLJNZMW-UHFFFAOYSA-N | C15H19N3O3 | [M-H]- | -1 | 288.13537 | 289.14264 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z1915955354"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "289.14264"], ["FORMULA", "C15H19N3O3"], ["INCHI", "InChI=1S/C15H19N3O3/c1-2-20-15-17-12-6-5-10(8-13(12)18-15)14(19)16-9-11-4-3-7-21-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)(H,17,18)"], ["INCHIAUX", "MGWDKHBPLJNZMW-UHFFFAOYSA-N"], ["SMILES", "CCOc1nc2c(c... | null | finite_peaks | 2 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:3 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1915955354 | CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1 | InChI=1S/C15H19N3O3/c1-2-20-15-17-12-6-5-10(8-13(12)18-15)14(19)16-9-11-4-3-7-21-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)(H,17,18) | MGWDKHBPLJNZMW-UHFFFAOYSA-N | C15H19N3O3 | [M-H]- | -1 | 288.13537 | 289.14264 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "Z1915955354"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "289.14264"], ["FORMULA", "C15H19N3O3"], ["INCHI", "InChI=1S/C15H19N3O3/c1-2-20-15-17-12-6-5-10(8-13(12)18-15)14(19)16-9-11-4-3-7-21-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)(H,17,18)"], ["INCHIAUX", "MGWDKHBPLJNZMW-UHFFFAOYSA-N"], ["SMILES", "CCOc1nc2c(c... | null | finite_peaks | 3 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:5 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | [20.0, 30.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0, 40.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 5 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:6 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | [20.0, 30.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 6 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:7 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 7 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:8 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 8 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:9 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 9 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:10 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 10 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:11 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 11 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:12 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M-H]- | -1 | 345.12023 | 346.1275 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 12 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:13 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | AKOS034782812 | CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1 | InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23) | LBRRVQFNCSBNMS-UHFFFAOYSA-N | C19H27FN2O2 | [M+FA]- | -1 | 379.20386 | 334.20566 | Orbitrap | [15.0, 60.0, 20.0, 40.0] | {"COLLISION_ENERGY": "[15.0, 60.0, 20.0, 40.0]"} | {} | [["NAME", "AKOS034782812"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "334.20566"], ["FORMULA", "C19H27FN2O2"], ["INCHI", "InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23)"], ["INCHIAUX", "LBRRVQFNCSBNMS-UHFFFAOYSA-N"], ["SMILES", "... | null | finite_peaks | 13 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:14 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | AKOS034782812 | CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1 | InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23) | LBRRVQFNCSBNMS-UHFFFAOYSA-N | C19H27FN2O2 | [M+FA]- | -1 | 379.20386 | 334.20566 | Orbitrap | [15.0, 60.0, 20.0] | {"COLLISION_ENERGY": "[15.0, 60.0, 20.0]"} | {} | [["NAME", "AKOS034782812"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "334.20566"], ["FORMULA", "C19H27FN2O2"], ["INCHI", "InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23)"], ["INCHIAUX", "LBRRVQFNCSBNMS-UHFFFAOYSA-N"], ["SMILES", "... | null | finite_peaks | 14 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:15 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS034782812 | CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1 | InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23) | LBRRVQFNCSBNMS-UHFFFAOYSA-N | C19H27FN2O2 | [M+FA]- | -1 | 379.20386 | 334.20566 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "AKOS034782812"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "334.20566"], ["FORMULA", "C19H27FN2O2"], ["INCHI", "InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23)"], ["INCHIAUX", "LBRRVQFNCSBNMS-UHFFFAOYSA-N"], ["SMILES", "... | null | finite_peaks | 15 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:16 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS034782812 | CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1 | InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23) | LBRRVQFNCSBNMS-UHFFFAOYSA-N | C19H27FN2O2 | [M+FA]- | -1 | 379.20386 | 334.20566 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "AKOS034782812"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "334.20566"], ["FORMULA", "C19H27FN2O2"], ["INCHI", "InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23)"], ["INCHIAUX", "LBRRVQFNCSBNMS-UHFFFAOYSA-N"], ["SMILES", "... | null | finite_peaks | 16 | false | [
44.998028,
45.000301,
146.961792,
173.541901,
183.013062
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2.418,
4.284,
4.65,
1.733
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:17 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS034782812 | CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1 | InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23) | LBRRVQFNCSBNMS-UHFFFAOYSA-N | C19H27FN2O2 | [M+FA]- | -1 | 379.20386 | 334.20566 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "AKOS034782812"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "334.20566"], ["FORMULA", "C19H27FN2O2"], ["INCHI", "InChI=1S/C19H27FN2O2/c1-13(2)17(23)21-14-8-7-11-22(12-14)18(24)19(3,4)15-9-5-6-10-16(15)20/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,23)"], ["INCHIAUX", "LBRRVQFNCSBNMS-UHFFFAOYSA-N"], ["SMILES", "... | null | finite_peaks | 17 | false | [
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45.000198,
45.001289,
173.539185,
174.955688,
242.942398,
311.167419
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:18 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+Cl]- | -1 | 381.0969 | 346.1275 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 18 | true | [
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120.069285,
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150.019623,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:19 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+Cl]- | -1 | 381.0969 | 346.1275 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 19 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:20 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+Cl]- | -1 | 381.0969 | 346.1275 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 20 | false | [
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150.019623,
165.996887,
170.084686,
184.064117,
189.08342,
204.070633,
212.084137,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:21 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+Cl]- | -1 | 381.0969 | 346.1275 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 21 | false | [
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173.545242,
325.112976,
345.021759,
345.119995,
345.198578,
345.218964,
381.09494
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:22 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+Cl]- | -1 | 381.0969 | 346.1275 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 22 | false | [
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253.103607,
325.114105,
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345.120087
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100
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:23 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:8 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+FA]- | -1 | 391.12571 | 346.1275 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 23 | true | [
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165.997437,
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184.064316,
204.070757,
212.083918,
213.091218,
216.989532,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:24 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:8 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+FA]- | -1 | 391.12571 | 346.1275 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 24 | false | [
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216.989532,
224.077393,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:25 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:8 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+FA]- | -1 | 391.12571 | 346.1275 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 25 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:26 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:8 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+FA]- | -1 | 391.12571 | 346.1275 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 26 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:27 | 20240502_pluskal_enamine_5008_G17_id_MSn_negative.mzML msn trees:8 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide | CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C | InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21) | AORRVRKPJBHDKZ-UHFFFAOYSA-N | C14H20F2N4O2S | [M+FA]- | -1 | 391.12571 | 346.1275 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "346.1275"], ["FORMULA", "C14H20F2N4O2S"], ["INCHI", "InChI=1S/C14H20F2N4O2S/c1-17-23(22,19(2)3)12-6-4-11(5-7-12)18-13(21)20-9-8-14(15,16)10-20/h4-7H,8-10H2,1-3H3,(H,18,21)"], ["IN... | null | finite_peaks | 27 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:28 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide | CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1 | InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20) | KUAJFWUANONNHC-UHFFFAOYSA-N | C15H16N4O2S | [M-H]- | -1 | 315.09212 | 316.0994 | Orbitrap | [20.0, 30.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0, 40.0]"} | {} | [["NAME", "1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "316.0994"], ["FORMULA", "C15H16N4O2S"], ["INCHI", "InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20)"], ["INCHIAUX",... | null | finite_peaks | 28 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:29 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide | CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1 | InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20) | KUAJFWUANONNHC-UHFFFAOYSA-N | C15H16N4O2S | [M-H]- | -1 | 315.09212 | 316.0994 | Orbitrap | [20.0, 30.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0]"} | {} | [["NAME", "1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "316.0994"], ["FORMULA", "C15H16N4O2S"], ["INCHI", "InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20)"], ["INCHIAUX",... | null | finite_peaks | 29 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:30 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide | CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1 | InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20) | KUAJFWUANONNHC-UHFFFAOYSA-N | C15H16N4O2S | [M-H]- | -1 | 315.09212 | 316.0994 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "316.0994"], ["FORMULA", "C15H16N4O2S"], ["INCHI", "InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20)"], ["INCHIAUX",... | null | finite_peaks | 30 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:31 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide | CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1 | InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20) | KUAJFWUANONNHC-UHFFFAOYSA-N | C15H16N4O2S | [M-H]- | -1 | 315.09212 | 316.0994 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "316.0994"], ["FORMULA", "C15H16N4O2S"], ["INCHI", "InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20)"], ["INCHIAUX",... | null | finite_peaks | 31 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:32 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | 1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide | CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1 | InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20) | KUAJFWUANONNHC-UHFFFAOYSA-N | C15H16N4O2S | [M-H]- | -1 | 315.09212 | 316.0994 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "316.0994"], ["FORMULA", "C15H16N4O2S"], ["INCHI", "InChI=1S/C15H16N4O2S/c1-4-19-12(7-9(2)18-19)14(20)17-15-16-11-6-5-10(21-3)8-13(11)22-15/h5-8H,4H2,1-3H3,(H,16,17,20)"], ["INCHIAUX",... | null | finite_peaks | 32 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:33 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M-H]- | -1 | 327.19388 | 328.20116 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 33 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:34 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M-H]- | -1 | 327.19388 | 328.20116 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 34 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:35 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M-H]- | -1 | 327.19388 | 328.20116 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 35 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:36 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M-H]- | -1 | 327.19388 | 328.20116 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 36 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:37 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M-H]- | -1 | 327.19388 | 328.20116 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 37 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:38 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | [20.0, 45.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0, 40.0]"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 38 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:39 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | [20.0, 45.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0]"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 39 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:40 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 40 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:41 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 41 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:42 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 45.0 | {"COLLISION_ENERGY": "45.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 42 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:43 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 43 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:44 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 44 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:45 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z3687012989 | O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O | InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1 | FLCZKEPMGZLEOO-XHAYOOOLSA-N | C18H21N5O2 | [M-H]- | -1 | 338.16225 | 339.16953 | Orbitrap | 45.0 | {"COLLISION_ENERGY": "45.0"} | {} | [["NAME", "Z3687012989"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "339.16953"], ["FORMULA", "C18H21N5O2"], ["INCHI", "InChI=1S/C18H21N5O2/c24-16-8-12(11-23-6-2-5-21-23)7-15(16)22-17(25)9-13-10-20-14-3-1-4-19-18(13)14/h1-6,10,12,15-16,20,24H,7-9,11H2,(H,22,25)/t12?,15-,16-/m1/s1"], ["INCHIAUX", "FLCZKEPMGZLEOO-XHAYOO... | null | finite_peaks | 45 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:46 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | [20.0, 45.0, 60.0, 40.0, 30.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0, 40.0, 30.0]"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 46 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:47 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | [20.0, 45.0, 60.0, 30.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0, 30.0]"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 47 | false | [
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147.081038,
158.059451,
173.542325,
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174.077973,
175.062203,
190.048897,
192.102423,
202.072963,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:48 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 48 | false | [
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147.081146,
174.078003,
175.06218,
192.102478,
202.073105,
350.162231
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5.193,
17.063,
18.329,
31.095
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:49 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 49 | false | [
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131.049942,
145.051654,
147.081269,
158.059532,
174.07826,
190.048897
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22.597,
46.794,
100,
8.694
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:50 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 50 | false | [
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174.077977,
175.062576,
192.102509,
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100
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:51 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 45.0 | {"COLLISION_ENERGY": "45.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 51 | false | [
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147.080887,
158.059158,
173.541885,
174.077805,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:52 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 52 | false | [
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145.052032,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:53 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M-H]- | -1 | 350.16225 | 351.16953 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 53 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:54 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+Cl]- | -1 | 363.17056 | 328.20116 | Orbitrap | [15.0, 60.0, 20.0] | {"COLLISION_ENERGY": "[15.0, 60.0, 20.0]"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 54 | false | [
173.541855,
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:55 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+FA]- | -1 | 373.19936 | 328.20116 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 55 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:56 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+FA]- | -1 | 373.19936 | 328.20116 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 56 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:57 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+FA]- | -1 | 373.19936 | 328.20116 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 57 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:58 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+FA]- | -1 | 373.19936 | 328.20116 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 58 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:59 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:6 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1760914806 | CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1 | InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24) | JPHFBOGYSVWKLD-UHFFFAOYSA-N | C17H24N6O | [M+FA]- | -1 | 373.19936 | 328.20116 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z1760914806"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "328.20116"], ["FORMULA", "C17H24N6O"], ["INCHI", "InChI=1S/C17H24N6O/c1-12-3-2-4-14(12)20-17(24)22-9-7-13(11-22)19-15-5-6-16-18-8-10-23(16)21-15/h5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,19,21)(H,20,24)"], ["INCHIAUX", "JPHFBOGYSVWKLD-UHFFFAOYSA-N"], ["SM... | null | finite_peaks | 59 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:60 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M+Cl]- | -1 | 386.13893 | 351.16953 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 60 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:61 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M+Cl]- | -1 | 386.13893 | 351.16953 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 61 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:62 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M+Cl]- | -1 | 386.13893 | 351.16953 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 62 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:63 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M+Cl]- | -1 | 386.13893 | 351.16953 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 63 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:64 | 20240502_pluskal_enamine_5010_H12_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z2298723851 | CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1 | InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24) | MFZXTRJVHMSVOB-UHFFFAOYSA-N | C19H21N5O2 | [M+Cl]- | -1 | 386.13893 | 351.16953 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z2298723851"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "351.16953"], ["FORMULA", "C19H21N5O2"], ["INCHI", "InChI=1S/C19H21N5O2/c1-19(26,11-10-14-7-3-2-4-8-14)18(25)21-13-16-22-17(24-23-16)15-9-5-6-12-20-15/h2-9,12,26H,10-11,13H2,1H3,(H,21,25)(H,22,23,24)"], ["INCHIAUX", "MFZXTRJVHMSVOB-UHFFFAOYSA-N"], ["S... | null | finite_peaks | 64 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:65 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | [20.0, 30.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0, 40.0]"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 65 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:66 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | [20.0, 30.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0]"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 66 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:67 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 67 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:68 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 68 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:69 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 69 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:70 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 70 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:71 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 71 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:72 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:1 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M-H]- | -1 | 270.11357 | 271.12084 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 72 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:73 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M+FA]- | -1 | 316.11905 | 271.12084 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 73 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:74 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M+FA]- | -1 | 316.11905 | 271.12084 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 74 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:75 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M+FA]- | -1 | 316.11905 | 271.12084 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 75 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:76 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M+FA]- | -1 | 316.11905 | 271.12084 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 76 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:77 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:2 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS010660364 | COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1 | InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19) | PUYJJOSVJHUEAP-UHFFFAOYSA-N | C16H17NO3 | [M+FA]- | -1 | 316.11905 | 271.12084 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "AKOS010660364"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "271.12084"], ["FORMULA", "C16H17NO3"], ["INCHI", "InChI=1S/C16H17NO3/c1-20-15-7-3-5-13(9-15)11-17-16(19)10-12-4-2-6-14(18)8-12/h2-9,18H,10-11H2,1H3,(H,17,19)"], ["INCHIAUX", "PUYJJOSVJHUEAP-UHFFFAOYSA-N"], ["SMILES", "COc1cccc(CNC(=O)Cc2cc(O)ccc2)c... | null | finite_peaks | 77 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:78 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M-H]- | -1 | 322.16733 | 323.17461 | Orbitrap | [20.0, 45.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0, 40.0]"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 78 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:79 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M-H]- | -1 | 322.16733 | 323.17461 | Orbitrap | [20.0, 45.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 45.0, 60.0]"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 79 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:80 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M-H]- | -1 | 322.16733 | 323.17461 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 80 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:81 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M-H]- | -1 | 322.16733 | 323.17461 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 81 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:82 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:3 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M-H]- | -1 | 322.16733 | 323.17461 | Orbitrap | 45.0 | {"COLLISION_ENERGY": "45.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 82 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:83 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M+FA]- | -1 | 368.17281 | 323.17461 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 83 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:84 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M+FA]- | -1 | 368.17281 | 323.17461 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 84 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:85 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M+FA]- | -1 | 368.17281 | 323.17461 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 85 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:86 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M+FA]- | -1 | 368.17281 | 323.17461 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 86 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:87 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:4 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z971487668 | Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1 | InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21) | DRLSKCCHLBCTRJ-UHFFFAOYSA-N | C18H21N5O | [M+FA]- | -1 | 368.17281 | 323.17461 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z971487668"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "323.17461"], ["FORMULA", "C18H21N5O"], ["INCHI", "InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)10-15-6-5-7-16(9-15)18(24)19-17-13(3)20-21-14(17)4/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)"], ["INCHIAUX", "DRLSKCCHLBCTRJ-UHFFFAOYSA-N"], ["SMILES", "Cc1nn(Cc2cc(C... | null | finite_peaks | 87 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:88 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | AKOS033268329 | COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1 | InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23) | DBTNVNVAMMEEAC-UHFFFAOYSA-N | C17H22FN3O3 | [M+FA]- | -1 | 380.16272 | 335.16452 | Orbitrap | [20.0, 15.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0, 40.0]"} | {} | [["NAME", "AKOS033268329"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "335.16452"], ["FORMULA", "C17H22FN3O3"], ["INCHI", "InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23)"], ["INCHIAUX", "DBTNVNVAMMEEAC-UHFFFAOYSA-N"], ["SMILES", "COc... | null | finite_peaks | 88 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:89 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | AKOS033268329 | COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1 | InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23) | DBTNVNVAMMEEAC-UHFFFAOYSA-N | C17H22FN3O3 | [M+FA]- | -1 | 380.16272 | 335.16452 | Orbitrap | [20.0, 15.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 15.0, 60.0]"} | {} | [["NAME", "AKOS033268329"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "335.16452"], ["FORMULA", "C17H22FN3O3"], ["INCHI", "InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23)"], ["INCHIAUX", "DBTNVNVAMMEEAC-UHFFFAOYSA-N"], ["SMILES", "COc... | null | finite_peaks | 89 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:90 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS033268329 | COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1 | InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23) | DBTNVNVAMMEEAC-UHFFFAOYSA-N | C17H22FN3O3 | [M+FA]- | -1 | 380.16272 | 335.16452 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "AKOS033268329"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "335.16452"], ["FORMULA", "C17H22FN3O3"], ["INCHI", "InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23)"], ["INCHIAUX", "DBTNVNVAMMEEAC-UHFFFAOYSA-N"], ["SMILES", "COc... | null | finite_peaks | 90 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:91 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS033268329 | COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1 | InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23) | DBTNVNVAMMEEAC-UHFFFAOYSA-N | C17H22FN3O3 | [M+FA]- | -1 | 380.16272 | 335.16452 | Orbitrap | 15.0 | {"COLLISION_ENERGY": "15.0"} | {} | [["NAME", "AKOS033268329"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "335.16452"], ["FORMULA", "C17H22FN3O3"], ["INCHI", "InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23)"], ["INCHIAUX", "DBTNVNVAMMEEAC-UHFFFAOYSA-N"], ["SMILES", "COc... | null | finite_peaks | 91 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:92 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:5 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | AKOS033268329 | COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1 | InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23) | DBTNVNVAMMEEAC-UHFFFAOYSA-N | C17H22FN3O3 | [M+FA]- | -1 | 380.16272 | 335.16452 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "AKOS033268329"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "335.16452"], ["FORMULA", "C17H22FN3O3"], ["INCHI", "InChI=1S/C17H22FN3O3/c1-24-15-5-2-12(10-14(15)18)6-7-19-17(23)20-8-9-21(13-3-4-13)16(22)11-20/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,23)"], ["INCHIAUX", "DBTNVNVAMMEEAC-UHFFFAOYSA-N"], ["SMILES", "COc... | null | finite_peaks | 92 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:93 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_MSN_TO_PSEUDO_MS2 | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | [20.0, 30.0, 60.0, 40.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0, 40.0]"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 93 | true | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:94 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | ALL_ENERGIES | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | [20.0, 30.0, 60.0] | {"COLLISION_ENERGY": "[20.0, 30.0, 60.0]"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 94 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:95 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 95 | false | [
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20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:96 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 96 | false | [
108.032929,
159.056671,
173.542419,
186.067486
] | [
4.63,
0.832,
2.108,
100
] | [
"",
"",
"",
""
] |
20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:97 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SAME_ENERGY | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | 20.0 | {"COLLISION_ENERGY": "20.0"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 97 | false | [
173.544418,
186.06752,
410.223088
] | [
1.859,
100,
7.876
] | [
"",
"",
""
] |
20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:98 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | 60.0 | {"COLLISION_ENERGY": "60.0"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 98 | false | [
107.024933,
108.032898,
108.040894,
143.061386,
159.056519,
186.06752
] | [
1.318,
100,
1.82,
1.91,
1.802,
16.159
] | [
"",
"",
"",
"",
"",
""
] |
20241003_enamdisc_neg_ms2.mgf | 20241003_enamdisc_neg_ms2.mgf:99 | 20240502_pluskal_enamine_5008_N11_id_MSn_negative.mzML msn trees:7 | ENAMDISC | Negative | 2 | SINGLE_BEST_SCAN | null | Z1534375649 | CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1 | InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29) | DFCBRYAZVKYFEK-UHFFFAOYSA-N | C22H29N5O3 | [M-H]- | -1 | 410.21976 | 411.22704 | Orbitrap | 30.0 | {"COLLISION_ENERGY": "30.0"} | {} | [["NAME", "Z1534375649"], ["DESCRIPTION", "ENAMDISC"], ["EXACTMASS", "411.22704"], ["FORMULA", "C22H29N5O3"], ["INCHI", "InChI=1S/C22H29N5O3/c1-3-16(4-2)21(28)27-12-9-17(10-13-27)25-22(29)26-18-7-8-20(24-14-18)30-19-6-5-11-23-15-19/h5-8,11,14-17H,3-4,9-10,12-13H2,1-2H3,(H2,25,26,29)"], ["INCHIAUX", "DFCBRYAZVKYFEK-UHFF... | null | finite_peaks | 99 | false | [
108.032944,
159.056671,
173.542419,
186.06749
] | [
4.63,
0.832,
2.108,
100
] | [
"",
"",
"",
""
] |
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