MassBank Record: BS003065



 Genistin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003065
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS2; CE:10 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.0989 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00lr-0060900000-cdf08327e0814ca51a1d PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 268.0303 7 7 269.0451 745 745 270.0486 101 101 271.0523 8 8 283.0616 7 7 311.0573 30 30 312.0538 8 8 335.0507 7 7 431.0989 999 999 432.1011 208 208 433.1082 15 15 853.7549 7 7 856.8725 8 8 871.9424 7 7 885.0897 6 6 938.7294 6 6 1037.8165 7 7 1043.0299 7 7 1082.3126 7 7 1082.3390 8 8 1152.9266 7 7 1153.6360 10 10 1177.1816 7 7 1182.8176 7 7 1187.9186 8 8 1191.5454 8 8 1211.3328 7 7 1218.4829 10 10 1252.6976 7 7 1301.3640 7 7 1310.6908 7 7 1319.8848 8 8 1398.6383 7 7 1448.7126 7 7 1460.0974 7 7 1463.3475 8 8 1489.0165 8 8 //

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