ACCESSION: MSBNK-RIKEN-PR305489
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$SPLASH: splash10-001i-0910000000-95d20285076275eb3336
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  63.02216 106.0 106
  65.00119 43.0 43
  65.00616 9.0 9
  67.01929 14.0 14
  77.03816 6.0 6
  80.01744 6.0 6
  83.0086 6.0 6
  84.01553 5.0 5
  89.00028 31.0 31
  89.03874 41.0 41
  89.9989 5.0 5
  90.03991 6.0 6
  91.01756 118.0 118
  93.03299 5.0 5
  94.00957 6.0 6
  99.76324 6.0 6
  105.03476 93.0 93
  106.03433 14.0 14
  107.01239 248.0 248
  107.04902 11.0 11
  108.01531 24.0 24
  108.02259 7.0 7
  109.0312 27.0 27
  114.04005 6.0 6
  117.03339 78.0 78
  117.75758 5.0 5
  118.04124 5.0 5
  119.04811 6.0 6
  127.05733 6.0 6
  129.03033 10.0 10
  129.03825 5.0 5
  129.06462 12.0 12
  130.0386 45.0 45
  131.04747 105.0 105
  132.01926 195.0 195
  132.94775 5.0 5
  133.02771 1000.0 999
  134.02718 33.0 33
  134.03413 158.0 158
  135.00648 72.0 72
  135.04419 406.0 406
  136.0056 5.0 5
  136.03963 5.0 5
  136.04958 8.0 8
  139.05865 6.0 6
  140.10674 5.0 5
  141.02849 27.0 27
  141.09976 7.0 7
  143.04929 23.0 23
  144.0479 6.0 6
  144.05727 6.0 6
  145.06258 21.0 21
  146.06685 9.0 9
  149.99046 9.0 9
  150.99915 37.0 37
  151.01019 10.0 10
  151.05197 26.0 26
  152.05774 7.0 7
  152.06491 7.0 7
  153.03267 11.0 11
  154.03566 13.0 13
  154.04211 15.0 15
  155.04924 75.0 75
  156.05482 47.0 47
  157.02931 187.0 187
  157.04727 6.0 6
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  157.07066 5.0 5
  158.03853 16.0 16
  159.04358 301.0 301
  160.04599 33.0 33
  161.05324 5.0 5
  167.04543 31.0 31
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  169.06123 35.0 35
  170.04034 5.0 5
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  171.06982 5.0 5
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  173.05074 22.0 22
  173.05907 47.0 47
  174.05539 6.0 6
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  180.05615 224.0 224
  180.07184 5.0 5
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  181.0614 70.0 70
  182.0242 8.0 8
  182.03543 61.0 61
  182.04672 23.0 23
  182.06897 5.0 5
  183.04314 201.0 201
  183.05392 36.0 36
  183.07544 9.0 9
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  187.03075 5.0 5
  194.08942 6.0 6
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  195.06047 7.0 7
  196.03802 11.0 11
  196.05241 107.0 107
  197.02649 6.0 6
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  197.06259 56.0 56
  198.03004 22.0 22
  199.03337 15.0 15
  200.0381 5.0 5
  201.04643 27.0 27
  201.05525 40.0 40
  202.04854 7.0 7
  204.03149 7.0 7
  208.0513 11.0 11
  210.03003 6.0 6
  211.03946 35.0 35
  212.04292 23.0 23
  213.05197 63.0 63
  213.0658 22.0 22
  223.04004 50.0 50
  224.03987 38.0 38
  224.04951 74.0 74
  224.06522 5.0 5
  225.01093 9.0 9
  225.04527 5.0 5
  225.06084 6.0 6
  226.02808 6.0 6
  226.05141 11.0 11
  227.0295 20.0 20
  237.48537 9.0 9
  239.03436 16.0 16
  240.03712 27.0 27
  240.04903 16.0 16
  241.06244 5.0 5
  242.05257 6.0 6
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  269.04129 263.0 263
  269.11963 6.0 6
//