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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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129.070995,
130.05365,
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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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145.051332,
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,
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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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173.545273,
174.077977,
175.062576,
192.102509,
202.072827,
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21.126,
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4.319,
4.205,
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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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145.051102,
147.080887,
158.059158,
173.541885,
174.077805,
175.061981,
192.102142,
202.072449
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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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131.050217,
145.052032,
147.081604,
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6.043
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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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175.062576,
192.102509,
202.0728,
350.162354
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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,
317.053528,
363.173706
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84.604
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End of preview. Expand in Data Studio
msnlib
Pinned source: https://zenodo.org/records/21105617 . This mirror contains 4,532,018 source MGF records with original peak order and intensities, plus original source files. No molecule standardization, chemistry filter, peak normalization, or new benchmark split is applied. train is a storage convention.
Metadata values and duplicate metadata keys remain in source_metadata_json; source identifiers and record indices are preserved. Raw charge, precursor, adduct, and collision-energy text are retained rather than imputed. Extra peak fields are preserved. Empty/negative-intensity source spectra are flagged and retained.
MS2 and MSn exports overlap by design: source MS2 files include pseudo-MS2 spectra, and MSn files also contain individual higher fragmentation stages. Do not count merged spectra or duplicate export views as independent measurements. SPECTYPE is retained and pseudo-MS2 flagged. The source_file suffix distinguishes MS2-only/MSn views and polarity. Source compound metadata and both JSON/MGF representations remain under source/. The compounds configuration exposes the source detected-compound Parquet unchanged.
Published file MD5 checksums, row counts, peak-vector shapes, and finite values were checked. Full chemical annotation validity and overlap with other datasets remain unaudited. Cite the original source authors and publication described in source/source_metadata.json.
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