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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:62 | SPECTRAVERSE0000000063 | MSnLib | negative | MS2 | null | 10 | [5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate | COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O | InChI=1S/C24H24O12/c1-9-16(28)18(30)19(31)24(33-9)36-23-17(29)15-13(27)8-14(32-3)21(34-10(2)25)22(15)35-20(23)11-4-6-12(26)7-5-11/h4-9,16,18-19,24,26-28,30-31H,1-3H3 | BDYOPMNSRCQBHE-UHFFFAOYSA-N | C24H24O12 | [M-H]- | -1 | 503.1195 | 504.1267762079999 | orbitrap | null | {"COLLISION_ENERGY_1": "60.37434", "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", "SPECTRAVERSE0000000063"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O"], ["INCHI", "InChI=1S/C24H24O12/c1-9-16(28)18(30)19(31)24(33-9)36-23-17(29)15-13(27)8-14(32-3)21(34-10(2)25)22(15)35-20(23)11-4-6-12(26)7-5-11/h4-9,16,18-19,24,26-28,30-31H,1-3H3"],... | {"TITLE": "SPECTRAVERSE0000000063", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate", "NUM_PEAKS": "171", "PRECURSOR_MZ": "503.1195", "PARENT_MA... | finite_peaks | 62 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:66 | SPECTRAVERSE0000000067 | MSnLib | negative | MS2 | null | 10 | [5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate | COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O | InChI=1S/C24H24O12/c1-9-16(28)18(30)19(31)24(33-9)36-23-17(29)15-13(27)8-14(32-3)21(34-10(2)25)22(15)35-20(23)11-4-6-12(26)7-5-11/h4-9,16,18-19,24,26-28,30-31H,1-3H3 | BDYOPMNSRCQBHE-UHFFFAOYSA-N | C24H24O12 | [M+HCOOH-H]- | -1 | 549.12498 | 504.1267762079999 | orbitrap | null | {"COLLISION_ENERGY_1": "65.894998", "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", "SPECTRAVERSE0000000067"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O"], ["INCHI", "InChI=1S/C24H24O12/c1-9-16(28)18(30)19(31)24(33-9)36-23-17(29)15-13(27)8-14(32-3)21(34-10(2)25)22(15)35-20(23)11-4-6-12(26)7-5-11/h4-9,16,18-19,24,26-28,30-31H,1-3H3"],... | {"TITLE": "SPECTRAVERSE0000000067", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+HCOOH-H]-", "COMPOUND_NAME": "[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate", "NUM_PEAKS": "43", "PRECURSOR_MZ": "549.12498", "PAR... | finite_peaks | 66 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:67 | SPECTRAVERSE0000000068 | MSnLib | negative | MS2 | null | 4 | CHEBI:181820 | C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 | IRPFOXRBPHCCTG-UHFFFAOYSA-N | C15H20O5 | [M-H]- | -1 | 279.1238 | 280.13107374 | orbitrap | null | {"COLLISION_ENERGY_1": "33.494856", "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", "SPECTRAVERSE0000000068"], ["SOURCE", "MSnLib"], ["SMILES", "C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O"], ["INCHI", "InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3"], ["INCHIKEY", "IRPFOXRBPHCCTG-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["IONMODE", "negative"]... | {"TITLE": "SPECTRAVERSE0000000068", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "CHEBI:181820", "NUM_PEAKS": "45", "PRECURSOR_MZ": "279.1238", "PARENT_MASS": "280.13107374", "MS_LEVEL": "MS2", "FORMULA": "C15H20O5", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENERGY_1":... | finite_peaks | 67 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:68 | SPECTRAVERSE0000000069 | MSnLib | negative | MS2 | null | 4 | CHEBI:181820 | C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 | IRPFOXRBPHCCTG-UHFFFAOYSA-N | C15H20O5 | [M-H]- | -1 | 279.1238 | 280.13107374 | orbitrap | null | {"COLLISION_ENERGY_1": "33.494856", "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", "SPECTRAVERSE0000000069"], ["SOURCE", "MSnLib"], ["SMILES", "C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O"], ["INCHI", "InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3"], ["INCHIKEY", "IRPFOXRBPHCCTG-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["IONMODE", "negative"]... | {"TITLE": "SPECTRAVERSE0000000069", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "CHEBI:181820", "NUM_PEAKS": "29", "PRECURSOR_MZ": "279.1238", "PARENT_MASS": "280.13107374", "MS_LEVEL": "MS2", "FORMULA": "C15H20O5", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENERGY_1":... | finite_peaks | 68 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:69 | SPECTRAVERSE0000000070 | MSnLib | negative | MS2 | null | 4 | CHEBI:181820 | C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 | IRPFOXRBPHCCTG-UHFFFAOYSA-N | C15H20O5 | [M-H]- | -1 | 279.1238 | 280.13107374 | orbitrap | null | {"COLLISION_ENERGY_1": "11.164952", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "20.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000070"], ["SOURCE", "MSnLib"], ["SMILES", "C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O"], ["INCHI", "InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3"], ["INCHIKEY", "IRPFOXRBPHCCTG-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["IONMODE", "negative"]... | {"TITLE": "SPECTRAVERSE0000000070", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "CHEBI:181820", "NUM_PEAKS": "12", "PRECURSOR_MZ": "279.1238", "PARENT_MASS": "280.13107374", "MS_LEVEL": "MS2", "FORMULA": "C15H20O5", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENERGY_1":... | finite_peaks | 69 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:70 | SPECTRAVERSE0000000071 | MSnLib | negative | MS2 | null | 6 | Secodihydro-hydramicromelin B | COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O | InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18) | BNLUQONOBPMVBG-UHFFFAOYSA-N | C15H18O8 | [M-H]- | -1 | 325.09289 | 326.100167536 | orbitrap | null | {"COLLISION_ENERGY_1": "39.011147", "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", "SPECTRAVERSE0000000071"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O"], ["INCHI", "InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)"], ["INCHIKEY", "BNLUQONOBPMVBG-UHFFFAOYSA-N"], ["CHARGE", "-1"],... | {"TITLE": "SPECTRAVERSE0000000071", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Secodihydro-hydramicromelin B", "NUM_PEAKS": "33", "PRECURSOR_MZ": "325.09289", "PARENT_MASS": "326.100167536", "MS_LEVEL": "MS2", "FORMULA": "C15H18O8", "INSTRUMENT_TYPE": "orbitrap", "C... | finite_peaks | 70 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:72 | SPECTRAVERSE0000000073 | MSnLib | negative | MS2 | null | 6 | Secodihydro-hydramicromelin B | COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O | InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18) | BNLUQONOBPMVBG-UHFFFAOYSA-N | C15H18O8 | [M-H]- | -1 | 325.09289 | 326.100167536 | orbitrap | null | {"COLLISION_ENERGY_1": "39.011147", "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", "SPECTRAVERSE0000000073"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O"], ["INCHI", "InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)"], ["INCHIKEY", "BNLUQONOBPMVBG-UHFFFAOYSA-N"], ["CHARGE", "-1"],... | {"TITLE": "SPECTRAVERSE0000000073", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Secodihydro-hydramicromelin B", "NUM_PEAKS": "17", "PRECURSOR_MZ": "325.09289", "PARENT_MASS": "326.100167536", "MS_LEVEL": "MS2", "FORMULA": "C15H18O8", "INSTRUMENT_TYPE": "orbitrap", "C... | finite_peaks | 72 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:73 | SPECTRAVERSE0000000074 | MSnLib | negative | MS2 | null | 6 | Secodihydro-hydramicromelin B (Chimeric precursor selection) | COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O | InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18) | BNLUQONOBPMVBG-UHFFFAOYSA-N | C15H18O8 | [M-H]- | -1 | 325.09289 | 326.100167536 | orbitrap | null | {"COLLISION_ENERGY_1": "13.003716", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "20.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000074"], ["SOURCE", "MSnLib"], ["SMILES", "COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O"], ["INCHI", "InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)"], ["INCHIKEY", "BNLUQONOBPMVBG-UHFFFAOYSA-N"], ["CHARGE", "-1"],... | {"TITLE": "SPECTRAVERSE0000000074", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "Secodihydro-hydramicromelin B (Chimeric precursor selection)", "NUM_PEAKS": "6", "PRECURSOR_MZ": "325.09289", "PARENT_MASS": "326.100167536", "MS_LEVEL": "MS2", "FORMULA": "C15H18O8", "IN... | finite_peaks | 73 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:74 | SPECTRAVERSE0000000075 | MSnLib | negative | MS2 | null | 9 | ACon1_001543 | Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O | InChI=1S/C18H18O7/c1-7-5-12(14(20)9(3)13(7)19)18(24)25-16-8(2)6-11(17(22)23)15(21)10(16)4/h5-6,19-21H,1-4H3,(H,22,23) | WKHWTIZYRUWECB-UHFFFAOYSA-N | C18H18O7 | [M-H]- | -1 | 345.09798 | 346.105252916 | orbitrap | null | {"COLLISION_ENERGY_1": "41.411758", "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", "SPECTRAVERSE0000000075"], ["SOURCE", "MSnLib"], ["SMILES", "Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O"], ["INCHI", "InChI=1S/C18H18O7/c1-7-5-12(14(20)9(3)13(7)19)18(24)25-16-8(2)6-11(17(22)23)15(21)10(16)4/h5-6,19-21H,1-4H3,(H,22,23)"], ["INCHIKEY", "WKHWTIZYRUWECB-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["... | {"TITLE": "SPECTRAVERSE0000000075", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "ACon1_001543", "NUM_PEAKS": "51", "PRECURSOR_MZ": "345.09798", "PARENT_MASS": "346.105252916", "MS_LEVEL": "MS2", "FORMULA": "C18H18O7", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENERGY_1... | finite_peaks | 74 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:75 | SPECTRAVERSE0000000076 | MSnLib | negative | MS2 | null | 9 | ACon1_001543 | Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O | InChI=1S/C18H18O7/c1-7-5-12(14(20)9(3)13(7)19)18(24)25-16-8(2)6-11(17(22)23)15(21)10(16)4/h5-6,19-21H,1-4H3,(H,22,23) | WKHWTIZYRUWECB-UHFFFAOYSA-N | C18H18O7 | [M-H]- | -1 | 345.09798 | 346.105252916 | orbitrap | null | {"COLLISION_ENERGY_1": "41.411758", "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", "SPECTRAVERSE0000000076"], ["SOURCE", "MSnLib"], ["SMILES", "Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O"], ["INCHI", "InChI=1S/C18H18O7/c1-7-5-12(14(20)9(3)13(7)19)18(24)25-16-8(2)6-11(17(22)23)15(21)10(16)4/h5-6,19-21H,1-4H3,(H,22,23)"], ["INCHIKEY", "WKHWTIZYRUWECB-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["... | {"TITLE": "SPECTRAVERSE0000000076", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M-H]-", "COMPOUND_NAME": "ACon1_001543", "NUM_PEAKS": "21", "PRECURSOR_MZ": "345.09798", "PARENT_MASS": "346.105252916", "MS_LEVEL": "MS2", "FORMULA": "C18H18O7", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENERGY_1... | finite_peaks | 75 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:88 | SPECTRAVERSE0000000089 | MSnLib | negative | MS2 | null | 4 | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate | CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1 | InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 | LFAZJMJJLQUOPK-UHFFFAOYSA-N | C22H34O12 | [M+Cl]- | -1 | 525.17443 | 490.2050265279999 | orbitrap | null | {"COLLISION_ENERGY_1": "31.510466", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "30.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000089"], ["SOURCE", "MSnLib"], ["SMILES", "CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1"], ["INCHI", "InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3"], ["IN... | {"TITLE": "SPECTRAVERSE0000000089", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+Cl]-", "COMPOUND_NAME": "[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate", "NUM_PEAKS": "20", "PRECURSOR_MZ": "525.17443", ... | finite_peaks | 88 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:89 | SPECTRAVERSE0000000090 | MSnLib | negative | MS2 | null | 4 | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate | CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1 | InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 | LFAZJMJJLQUOPK-UHFFFAOYSA-N | C22H34O12 | [M+HCOOH-H]- | -1 | 535.20323 | 490.2050265279999 | orbitrap | null | {"COLLISION_ENERGY_1": "64.224388", "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", "SPECTRAVERSE0000000090"], ["SOURCE", "MSnLib"], ["SMILES", "CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1"], ["INCHI", "InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3"], ["IN... | {"TITLE": "SPECTRAVERSE0000000090", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+HCOOH-H]-", "COMPOUND_NAME": "[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate", "NUM_PEAKS": "45", "PRECURSOR_MZ": "535.203... | finite_peaks | 89 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:90 | SPECTRAVERSE0000000091 | MSnLib | negative | MS2 | null | 4 | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate | CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1 | InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 | LFAZJMJJLQUOPK-UHFFFAOYSA-N | C22H34O12 | [M+HCOOH-H]- | -1 | 535.20323 | 490.2050265279999 | orbitrap | null | {"COLLISION_ENERGY_1": "64.224388", "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", "SPECTRAVERSE0000000091"], ["SOURCE", "MSnLib"], ["SMILES", "CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1"], ["INCHI", "InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3"], ["IN... | {"TITLE": "SPECTRAVERSE0000000091", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+HCOOH-H]-", "COMPOUND_NAME": "[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate", "NUM_PEAKS": "16", "PRECURSOR_MZ": "535.203... | finite_peaks | 90 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:91 | SPECTRAVERSE0000000092 | MSnLib | negative | MS2 | null | 4 | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate | CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1 | InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3 | LFAZJMJJLQUOPK-UHFFFAOYSA-N | C22H34O12 | [M+HCOOH-H]- | -1 | 535.20323 | 490.2050265279999 | orbitrap | null | {"COLLISION_ENERGY_1": "21.408129", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "20.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000092"], ["SOURCE", "MSnLib"], ["SMILES", "CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1"], ["INCHI", "InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3"], ["IN... | {"TITLE": "SPECTRAVERSE0000000092", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+HCOOH-H]-", "COMPOUND_NAME": "[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate", "NUM_PEAKS": "12", "PRECURSOR_MZ": "535.203... | finite_peaks | 91 | false | [
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spectraverse-1.0.2.mgf | spectraverse-1.0.2.mgf:99 | SPECTRAVERSE0000000100 | MSnLib | negative | MS2 | null | 4 | CHEBI:182209 | Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O | InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3 | JQHCHMRMIDGIBW-UHFFFAOYSA-N | C14H22O5 | [M+Cl]- | -1 | 305.11613 | 270.14672380400003 | orbitrap | null | {"COLLISION_ENERGY_1": "12.204645", "COLLISION_ENERGY_2": "nan", "COLLISION_ENERGY_3": "nan"} | {"NORMALIZED_COLLISION_ENERGY_1": "20.0", "NORMALIZED_COLLISION_ENERGY_2": "nan", "NORMALIZED_COLLISION_ENERGY_3": "nan"} | [["TITLE", "SPECTRAVERSE0000000100"], ["SOURCE", "MSnLib"], ["SMILES", "Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O"], ["INCHI", "InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3"], ["INCHIKEY", "JQHCHMRMIDGIBW-UHFFFAOYSA-N"], ["CHARGE", "-1"], ["IONMODE", "negative"], ["ADDUCT",... | {"TITLE": "SPECTRAVERSE0000000100", "CHARGE": "-1", "SOURCE": "MSnLib", "IONMODE": "negative", "ADDUCT": "[M+Cl]-", "COMPOUND_NAME": "CHEBI:182209", "NUM_PEAKS": "9", "PRECURSOR_MZ": "305.11613", "PARENT_MASS": "270.14672380400003", "MS_LEVEL": "MS2", "FORMULA": "C14H22O5", "INSTRUMENT_TYPE": "orbitrap", "COLLISION_ENE... | finite_peaks | 99 | false | [
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