ACCESSION: MSBNK-BS-BS003253
RECORD_TITLE: Coumestrol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8515-1505.14
AC$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$FOCUSED_ION: PRECURSOR_M/Z 267.045
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-5a91822fb14572c010a0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  135.0163 31 31
  182.0490 29 29
  183.0576 23 23
  195.0573 24 24
  211.0540 78 78
  222.0459 28 28
  223.0522 43 43
  238.0412 25 25
  239.0486 216 216
  266.0372 629 629
  267.0450 999 999
  268.0493 135 135
//