ACCESSION: MSBNK-BS-BS003282
RECORD_TITLE: 6,7,4'-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,7,4'-Trihydroxyisoflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.0528
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
CH$LINK: CAS 17817-31-1
CH$LINK: COMPTOX DTXSID8022452
CH$LINK: INCHIKEY GYLUFQJZYAJQDI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5284649

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 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-2005.3
AC$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 392.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 269.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0950000000-d88b6d0e6c196be0a768
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107.0148 140 140
  115.0551 214 214
  116.0257 125 125
  117.0350 999 999
  119.0143 183 183
  132.0225 155 155
  133.0273 192 192
  143.0507 328 328
  156.0565 139 139
  167.0494 217 217
  168.0585 104 104
  171.0467 176 176
  183.0443 129 129
  184.0520 111 111
  195.0454 319 319
  196.0503 138 138
  211.0394 478 478
  212.0474 176 176
  213.0558 105 105
  223.0416 344 344
  224.0480 311 311
  239.0350 561 561
  240.0422 324 324
  267.0309 120 120
//