ACCESSION: MSBNK-RIKEN-PR305469
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Genistein
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.922117
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 269.04554694783

PK$SPLASH: splash10-001i-2900000000-dd32110b5467d03a2d97
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  63.02458 162.0 162
  63.07193 61.0 61
  63.99156 51.0 51
  65.00224 211.0 211
  72.07513 28.0 28
  77.0343 26.0 26
  77.04494 25.0 25
  83.01498 78.0 78
  84.77752 26.0 26
  89.03916 34.0 34
  91.01731 135.0 135
  92.02487 66.0 66
  93.03562 40.0 40
  104.02621 226.0 226
  105.03856 108.0 108
  106.03563 30.0 30
  107.00848 41.0 41
  108.02419 24.0 24
  116.02988 62.0 62
  117.03572 189.0 189
  119.05045 32.0 32
  121.03159 34.0 34
  129.02943 40.0 40
  130.03719 55.0 55
  130.23781 24.0 24
  131.04094 34.0 34
  131.05014 26.0 26
  132.02121 1000.0 999
  133.02393 319.0 319
  133.03691 44.0 44
  134.03639 454.0 454
  135.04767 175.0 175
  141.0314 103.0 103
  151.05446 50.0 50
  155.04695 24.0 24
  156.01819 34.0 34
  156.02591 59.0 59
  157.02217 67.0 67
  157.03212 95.0 95
  158.0309 57.0 57
  159.04749 80.0 80
  167.03917 34.0 34
  168.05829 50.0 50
  169.02249 37.0 37
  180.05771 33.0 33
  182.035 87.0 87
  184.04547 40.0 40
  195.04202 34.0 34
  195.05957 24.0 24
  210.04048 58.0 58
  223.04483 30.0 30
//