ACCESSION: MSBNK-BS-BS003251
RECORD_TITLE: Coumestrol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 267.0457
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-2a1a393fb92c1f28256e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  223.0523 10 10
  239.0491 30 30
  266.0368 110 110
  267.0457 999 999
  268.0482 136 136
  269.0479 12 12
//