MassBank Record: BS003066



 Genistin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003066
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.08.05)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Genistin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.1056 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 CH$LINK: INCHIKEY ZCOLJUOHXJRHDI-CMWLGVBASA-N CH$LINK: CAS 529-59-9 CH$LINK: COMPTOX DTXSID3022324
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8464-1505.07 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 324 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0985 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0159-0090600000-484eafff83f61f3034a6 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 239.0348 9 9 253.0554 11 11 268.0376 390 390 269.0451 999 999 270.0479 133 133 271.0514 12 12 283.0611 16 16 311.0559 34 34 431.0985 969 969 431.1611 7 7 432.1024 204 204 433.1074 15 15 613.4955 7 7 638.7967 7 7 798.1076 7 7 844.5499 7 7 869.5322 8 8 920.8856 9 9 985.4929 9 9 1005.2770 9 9 1050.0796 8 8 1103.2819 8 8 1128.1865 8 8 1141.9133 9 9 1188.5208 8 8 1215.3480 8 8 1226.1271 13 13 1249.4849 10 10 1254.4327 9 9 1257.6951 8 8 1258.1321 8 8 1275.2555 10 10 1293.2007 8 8 1370.4427 9 9 1390.7067 8 8 1396.4485 8 8 1400.1006 9 9 1452.6377 8 8 //

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