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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:16 | SPECTRAVERSE0000000017 | MSnLib | negative | MS2 | null | 9 | 2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate | O=C(C=Cc1ccccc1)OCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1 | InChI=1S/C41H44O17/c42-21-33-36(49)37(50)38(51)41(57-33)58-40-26(14-17-53-34(47)11-8-23-4-2-1-3-5-23)27(20-35(48)54-15-12-24-6-9-29(43)31(45)18-24)28(22-56-40)39(52)55-16-13-25-7-10-30(44)32(46)19-25/h1-11,14,18-19,22,27,33,36-38,40-46,49-51H,12-13,15-17,20-21H2 | WRSGLSMQZLBGNH-UHFFFAOYSA-N | C41H44O17 | [M-H]- | -1 | 807.25057 | 808.257849948 | orbitrap | null | {"COLLISION_ENERGY_1": "96.870068", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000017"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccccc1)OCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1"], ["INCHI", "InChI=1S/C41H44O17/c42-21-33-36(49)37(50)38(51)41(57-33)58-40-26(14-17-53-34(47)11-8-23-4-2-1-3-5-23)27(20-35(48)54-15-12-24-6-9-29(43)... | {"TITLE": "SPECTRAVERSE0000000017", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan... | finite_peaks | 16 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:34 | SPECTRAVERSE0000000035 | MSnLib | negative | MS2 | null | 4 | [2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O | InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2 | HRTKMOMTMZCGLF-UHFFFAOYSA-N | C21H26O12 | [M-H]- | -1 | 469.13515 | 470.1424262719999 | orbitrap | null | {"COLLISION_ENERGY_1": "56.296218", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000035"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O"], ["INCHI", "InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2"], ["INCHIKEY", "HRTKMOMTM... | {"TITLE": "SPECTRAVERSE0000000035", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "[2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate", "NUM_PEAKS": "74", "PRECURSOR_MZ": "469.13515", "PARENT_MAS... | finite_peaks | 34 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:35 | SPECTRAVERSE0000000036 | MSnLib | negative | MS2 | null | 4 | [2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O | InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2 | HRTKMOMTMZCGLF-UHFFFAOYSA-N | C21H26O12 | [M-H]- | -1 | 469.13515 | 470.1424262719999 | orbitrap | null | {"COLLISION_ENERGY_1": "56.296218", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000036"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O"], ["INCHI", "InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2"], ["INCHIKEY", "HRTKMOMTM... | {"TITLE": "SPECTRAVERSE0000000036", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "[2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate", "NUM_PEAKS": "51", "PRECURSOR_MZ": "469.13515", "PARENT_MAS... | finite_peaks | 35 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:36 | SPECTRAVERSE0000000037 | MSnLib | negative | MS2 | null | 4 | [2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O | InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2 | HRTKMOMTMZCGLF-UHFFFAOYSA-N | C21H26O12 | [M+Cl]- | -1 | 505.11183 | 470.1424262719999 | orbitrap | null | {"COLLISION_ENERGY_1": "60.61342", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000037"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O"], ["INCHI", "InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2"], ["INCHIKEY", "HRTKMOMTM... | {"TITLE": "SPECTRAVERSE0000000037", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+Cl]-", "COMPOUND_NAME": "[2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate", "NUM_PEAKS": "54", "PRECURSOR_MZ": "505.11183", "PARENT_MA... | finite_peaks | 36 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:37 | SPECTRAVERSE0000000038 | MSnLib | negative | MS2 | null | 4 | [2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O | InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2 | HRTKMOMTMZCGLF-UHFFFAOYSA-N | C21H26O12 | [M+Cl]- | -1 | 505.11183 | 470.1424262719999 | orbitrap | null | {"COLLISION_ENERGY_1": "60.61342", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000038"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O"], ["INCHI", "InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2"], ["INCHIKEY", "HRTKMOMTM... | {"TITLE": "SPECTRAVERSE0000000038", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+Cl]-", "COMPOUND_NAME": "[2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate", "NUM_PEAKS": "21", "PRECURSOR_MZ": "505.11183", "PARENT_MA... | finite_peaks | 37 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:38 | SPECTRAVERSE0000000039 | MSnLib | negative | MS2 | null | 6 | Acanthoside B | COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O | InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 | WEKCEGQSIIQPAQ-UHFFFAOYSA-N | C28H36O13 | [M-H]- | -1 | 579.20831 | 580.2155912119999 | orbitrap | null | {"COLLISION_ENERGY_1": "69.504997", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000039"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O"], ["INCHI", "InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,2... | {"TITLE": "SPECTRAVERSE0000000039", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Acanthoside B", "NUM_PEAKS": "10", "PRECURSOR_MZ": "579.20831", "PARENT_MASS": "580.2155912119999", "MS_LEVEL": "MS2", "FORMULA": "C28H36O13", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_EN... | finite_peaks | 38 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:39 | SPECTRAVERSE0000000040 | MSnLib | negative | MS2 | null | 6 | Acanthoside B | COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O | InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 | WEKCEGQSIIQPAQ-UHFFFAOYSA-N | C28H36O13 | [M-H]- | -1 | 579.20831 | 580.2155912119999 | orbitrap | null | {"COLLISION_ENERGY_1": "69.504997", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000040"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O"], ["INCHI", "InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,2... | {"TITLE": "SPECTRAVERSE0000000040", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Acanthoside B", "NUM_PEAKS": "8", "PRECURSOR_MZ": "579.20831", "PARENT_MASS": "580.2155912119999", "MS_LEVEL": "MS2", "FORMULA": "C28H36O13", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENE... | finite_peaks | 39 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:40 | SPECTRAVERSE0000000041 | MSnLib | negative | MS2 | null | 6 | Acanthoside B | COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O | InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 | WEKCEGQSIIQPAQ-UHFFFAOYSA-N | C28H36O13 | [M+HCOOH-H]- | -1 | 625.21379 | 580.2155912119999 | orbitrap | null | {"COLLISION_ENERGY_1": "75.025655", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000041"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O"], ["INCHI", "InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,2... | {"TITLE": "SPECTRAVERSE0000000041", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+HCOOH-H]-", "COMPOUND_NAME": "Acanthoside B", "NUM_PEAKS": "21", "PRECURSOR_MZ": "625.21379", "PARENT_MASS": "580.2155912119999", "MS_LEVEL": "MS2", "FORMULA": "C28H36O13", "INSTRUMENT_TYPE": "orbitrap", "COLLIS... | finite_peaks | 40 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:41 | SPECTRAVERSE0000000042 | MSnLib | negative | MS2 | null | 7 | Salvianolic acid B | O=C(C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O | InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48) | SNKFFCBZYFGCQN-UHFFFAOYSA-N | C36H30O16 | [M-H]- | -1 | 717.14611 | 718.15338488 | orbitrap | null | {"COLLISION_ENERGY_1": "86.057533", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000042"], ["SOURCE", "MSnLib"], ["SMILES", "O=C(C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O"], ["INCHI", "InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(... | {"TITLE": "SPECTRAVERSE0000000042", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Salvianolic acid B", "NUM_PEAKS": "77", "PRECURSOR_MZ": "717.14611", "PARENT_MASS": "718.15338488", "MS_LEVEL": "MS2", "FORMULA": "C36H30O16", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_EN... | finite_peaks | 41 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:44 | SPECTRAVERSE0000000045 | MSnLib | negative | MS2 | null | 3 | 4',5-Dihydroxy-7-(alpha-L-rhamnopyranosyloxy)-3-[[4-O-(4-hydroxy-trans-cinnamoyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone | CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O | InChI=1S/C42H46O21/c1-16-28(47)31(50)34(53)40(57-16)56-15-25-38(62-26(46)12-5-18-3-8-20(43)9-4-18)33(52)36(55)42(61-25)63-39-30(49)27-23(45)13-22(59-41-35(54)32(51)29(48)17(2)58-41)14-24(27)60-37(39)19-6-10-21(44)11-7-19/h3-14,16-17,25,28-29,31-36,38,40-45,47-48,50-55H,15H2,1-2H3 | WVHDCAPOGJJVCD-UHFFFAOYSA-N | C42H46O21 | [M-H]- | -1 | 885.24588 | 886.2531584920002 | orbitrap | null | {"COLLISION_ENERGY_1": "106.229506", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "60.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000045"], ["SOURCE", "MSnLib"], ["SMILES", "CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O"], ["INCHI", "InChI=1S/C42H46O21/c1-16-28(47)31(50)34(53)40(57-16)56-15-25-38(62-26(46)12-5-18-3-8-20(43)9-4-18)33(52)36(55)42(61-25)63-... | {"TITLE": "SPECTRAVERSE0000000045", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "4',5-Dihydroxy-7-(alpha-L-rhamnopyranosyloxy)-3-[[4-O-(4-hydroxy-trans-cinnamoyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone", "NUM_PEAKS": "60", "PRECURSOR_MZ": "885... | finite_peaks | 44 | false | [
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End of preview. Expand in Data Studio
spectraverse
Pinned source: https://zenodo.org/records/19927403 . This mirror contains 488,797 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.
The source CSV metadata, MGF, and both official retrieval candidate JSONs remain under source/. Candidate data are not altered or silently mixed with other benchmark protocols. Every CSV/MGF row is aligned by matching original TITLE values. Original numeric FOLD assignments remain in source_fold; no arbitrary mapping to train/validation/test was introduced. Absolute and normalized collision-energy fields remain distinct.
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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