ACCESSION: MSBNK-BS-BS003254
RECORD_TITLE: Coumestrol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 266.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0290000000-75cc1c58769101835d99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  135.0175 77 77
  141.0424 62 62
  166.0519 45 45
  167.0614 118 118
  182.0478 109 109
  183.0532 41 41
  195.0569 50 50
  210.0450 60 60
  211.0542 160 160
  222.0441 137 137
  223.0522 132 132
  237.0331 55 55
  238.0397 41 41
  239.0487 113 113
  265.0277 49 49
  266.0373 999 999
  267.0414 324 324
  268.0480 45 45
//