ACCESSION: MSBNK-BS-BS003285
RECORD_TITLE: 6,7,4'-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
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$FOCUSED_ION: PRECURSOR_M/Z 269.0453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-006x-0890000000-e320c8ded6c2cac7e2da
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  107.0132 40 40
  111.0096 47 47
  115.0555 41 41
  116.0266 46 46
  117.0343 371 371
  119.0135 105 105
  123.0082 68 68
  129.0345 44 44
  129.0373 44 44
  132.0209 73 73
  133.0283 105 105
  143.0500 246 246
  145.0448 79 79
  147.0071 65 65
  148.0168 106 106
  151.0048 46 46
  156.0585 50 50
  157.0645 108 108
  158.0542 41 41
  167.0503 228 228
  168.0555 58 58
  169.0618 174 174
  171.0450 202 202
  172.0484 39 39
  173.0594 57 57
  176.0140 38 38
  180.0582 38 38
  183.0458 58 58
  184.0514 81 81
  185.0607 155 155
  195.0452 327 327
  196.0516 217 217
  197.0581 89 89
  199.0408 83 83
  211.0400 170 170
  212.0486 104 104
  213.0550 165 165
  223.0400 320 320
  224.0482 624 624
  225.0538 236 236
  226.0482 41 41
  239.0354 491 491
  240.0424 999 999
  241.0482 264 264
  267.0295 102 102
  268.0370 74 74
  269.0453 310 310
  270.0491 42 42
//