ACCESSION: MSBNK-BS-BS003256
RECORD_TITLE: Coumestrol; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 479-13-0
CH$LINK: COMPTOX DTXSID6022399
CH$LINK: INCHIKEY ZZIALNLLNHEQPJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281707

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
//