ACCESSION: MSBNK-RIKEN-PR305516
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$SPLASH: splash10-001i-0910000000-008176746b618f768662
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  61.01009 6.0 6
  63.02239 15.0 15
  64.30767 6.0 6
  65.00186 53.0 53
  68.99931 7.0 7
  75.02336 10.0 10
  77.03703 16.0 16
  79.02009 6.0 6
  80.22553 7.0 7
  83.01418 27.0 27
  89.00068 13.0 13
  89.00647 16.0 16
  89.04031 16.0 16
  91.01852 108.0 108
  91.99196 12.0 12
  92.0202 12.0 12
  92.81973 6.0 6
  103.05463 9.0 9
  104.03041 10.0 10
  105.03353 38.0 38
  107.01141 260.0 260
  108.01384 5.0 5
  109.03009 7.0 7
  113.04051 9.0 9
  114.75458 5.0 5
  117.03175 54.0 54
  119.05127 7.0 7
  119.05709 15.0 15
  119.86282 9.0 9
  121.02972 7.0 7
  127.05599 7.0 7
  129.03908 7.0 7
  130.04021 45.0 45
  131.04269 20.0 20
  131.05008 70.0 70
  132.02039 174.0 174
  132.05434 25.0 25
  133.02863 1000.0 999
  134.0334 162.0 162
  135.0083 37.0 37
  135.04324 381.0 381
  136.04643 21.0 21
  141.02847 5.0 5
  141.04251 10.0 10
  142.07037 10.0 10
  143.03511 6.0 6
  143.05006 72.0 72
  143.08356 6.0 6
  144.05167 6.0 6
  145.06081 13.0 13
  147.06689 6.0 6
  148.00807 7.0 7
  151.00241 52.0 52
  152.00359 15.0 15
  152.01027 7.0 7
  152.05959 14.0 14
  153.03383 13.0 13
  153.0681 11.0 11
  153.07684 17.0 17
  154.03546 10.0 10
  154.0439 19.0 19
  155.04539 81.0 81
  155.0538 93.0 93
  156.0144 9.0 9
  156.05278 40.0 40
  156.06064 11.0 11
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  157.02808 136.0 136
  157.05991 53.0 53
  158.0338 81.0 81
  158.05278 13.0 13
  158.07295 12.0 12
  159.04401 487.0 487
  160.04924 28.0 28
  161.02281 36.0 36
  161.04071 6.0 6
  166.03848 6.0 6
  167.04797 87.0 87
  168.05643 40.0 40
  168.06465 18.0 18
  169.03267 15.0 15
  169.06241 104.0 104
  170.03455 16.0 16
  171.04446 64.0 64
  172.0462 6.0 6
  173.04184 7.0 7
  173.05597 59.0 59
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  180.05565 247.0 247
  181.019 7.0 7
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  181.06535 153.0 153
  182.02263 7.0 7
  182.03539 67.0 67
  182.0451 22.0 22
  182.05664 9.0 9
  183.04292 178.0 178
  183.05951 6.0 6
  184.04924 34.0 34
  185.06119 7.0 7
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  195.04239 54.0 54
  195.05385 23.0 23
  196.03825 6.0 6
  196.05453 93.0 93
  197.05739 46.0 46
  198.06438 12.0 12
  199.03029 25.0 25
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  200.0462 8.0 8
  201.04713 26.0 26
  201.05569 62.0 62
  202.05237 16.0 16
  202.06084 7.0 7
  207.84537 6.0 6
  211.03702 30.0 30
  212.03822 7.0 7
  212.05147 6.0 6
  213.05328 45.0 45
  214.05309 6.0 6
  222.03645 6.0 6
  223.03935 76.0 76
  224.04633 154.0 154
  225.01193 12.0 12
  225.04535 24.0 24
  225.05727 28.0 28
  225.29031 5.0 5
  226.06837 9.0 9
  227.03741 22.0 22
  228.03859 10.0 10
  229.75574 8.0 8
  239.02196 8.0 8
  239.03435 46.0 46
  240.02963 8.0 8
  240.04274 15.0 15
  241.04483 7.0 7
  241.05296 6.0 6
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  242.03072 7.0 7
  242.04518 5.0 5
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  268.03336 8.0 8
  268.04382 13.0 13
  269.03699 109.0 109
  269.04779 246.0 246
//