MassBank Record: BS003060



 Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003060
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.15)
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$NAME: Genistein CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: CAS 446-72-0 CH$LINK: COMPTOX DTXSID5022308 CH$LINK: PUBCHEM CID:5280961
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8796-1505.18 AC$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$CHROMATOGRAPHY: RETENTION_TIME 563.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0489 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0910000000-6a694e60823635f66757 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 105.0362 22 22 107.0150 101 101 117.0359 117 117 119.0519 22 22 129.0352 34 34 130.0439 63 63 131.0524 58 58 132.0239 393 393 133.0311 999 999 134.0376 204 204 135.0450 377 377 136.0454 34 34 136.0501 34 34 141.0359 26 26 143.0524 34 34 151.0052 53 53 154.0455 44 44 155.0522 80 80 157.0386 81 81 158.0401 38 38 159.0466 262 262 160.0507 34 34 161.0301 23 23 167.0523 52 52 169.0697 71 71 171.0479 53 53 173.0611 36 36 180.0610 103 103 181.0683 60 60 182.0441 56 56 183.0474 104 104 184.0522 23 23 195.0487 43 43 196.0542 52 52 197.0601 53 53 199.0429 42 42 201.0575 55 55 213.0558 27 27 223.0434 80 80 224.0507 125 125 225.0557 53 53 226.0494 24 24 227.0384 32 32 239.0381 49 49 240.0472 49 49 241.0536 30 30 268.0399 28 28 269.0489 220 220 270.0526 38 38 //

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