MassBank Record: BS003256



 Coumestrol; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003256
RECORD_TITLE: Coumestrol; LC-ESI-QTOF; MS2; CE:50 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$NAME: Coumestrol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H8O5 CH$EXACT_MASS: 268.0372 CH$SMILES: C1(=C(C2=C(C(=C1O[H])[H])OC3=C2C(=O)OC4=C3C(=C(C(=C4[H])O[H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H CH$LINK: INCHIKEY ZZIALNLLNHEQPJ-UHFFFAOYSA-N CH$LINK: CAS 479-13-0 CH$LINK: COMPTOX DTXSID6022399
AC$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 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0082 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8515-1505.14 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 580.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0378 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0159-0960010000-fe04b8935dfef822b8ba PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 127.0249 279 279 127.0329 162 162 138.0573 257 257 139.0628 188 188 165.0453 193 193 166.0544 319 319 167.0694 173 173 178.0519 208 208 182.0484 853 853 183.0499 168 168 194.0498 246 246 195.0544 250 250 211.0562 162 162 222.0435 372 372 223.0491 188 188 237.0302 297 297 239.0410 206 206 265.0349 264 264 266.0378 999 999 383.1255 182 182 519.2007 235 235 532.0093 204 204 981.6494 332 332 //

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