ACCESSION: MSBNK-RIKEN-PR305464
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$SPLASH: splash10-053r-0920000000-7acc38671c3a8ac6a76e
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  63.02367 45.0 45
  65.00173 45.0 45
  77.04435 5.0 5
  78.99753 6.0 6
  83.00966 6.0 6
  83.01272 14.0 14
  83.01848 8.0 8
  89.00574 8.0 8
  89.03627 15.0 15
  89.0405 7.0 7
  90.03974 7.0 7
  91.01752 84.0 84
  91.99049 27.0 27
  91.99536 7.0 7
  92.01987 17.0 17
  96.02387 7.0 7
  102.04755 10.0 10
  103.05361 5.0 5
  104.02293 9.0 9
  105.03268 84.0 84
  106.80506 5.0 5
  107.01401 268.0 268
  108.01136 14.0 14
  108.023 6.0 6
  108.9924 7.0 7
  109.01814 9.0 9
  113.0377 13.0 13
  117.03267 53.0 53
  120.02341 11.0 11
  129.03006 6.0 6
  130.04489 39.0 39
  130.28865 5.0 5
  131.05086 95.0 95
  132.02057 237.0 237
  132.05511 7.0 7
  132.70184 7.0 7
  133.02805 1000.0 999
  133.05609 5.0 5
  134.03537 164.0 164
  134.9987 7.0 7
  135.00945 58.0 58
  135.04367 233.0 233
  136.04591 40.0 40
  141.03664 20.0 20
  142.04065 9.0 9
  143.05054 36.0 36
  144.05191 9.0 9
  145.06354 18.0 18
  148.02032 11.0 11
  151.00243 58.0 58
  152.004 11.0 11
  152.05806 6.0 6
  154.04021 26.0 26
  154.04721 25.0 25
  155.04723 157.0 157
  156.0193 6.0 6
  156.0518 27.0 27
  156.06363 18.0 18
  156.79622 8.0 8
  156.99887 9.0 9
  157.0285 180.0 180
  157.06424 46.0 46
  157.07689 7.0 7
  158.03403 22.0 22
  158.04196 26.0 26
  159.04398 310.0 310
  159.06291 6.0 6
  159.07109 9.0 9
  160.04648 43.0 43
  167.04086 6.0 6
  167.05167 17.0 17
  168.04034 6.0 6
  168.05302 9.0 9
  168.06136 27.0 27
  169.06151 33.0 33
  169.06781 78.0 78
  171.04111 106.0 106
  172.04987 6.0 6
  172.06245 6.0 6
  173.05983 49.0 49
  180.0538 134.0 134
  180.06635 11.0 11
  181.06294 151.0 151
  182.03227 43.0 43
  182.0428 16.0 16
  182.06673 10.0 10
  183.04506 162.0 162
  183.06204 8.0 8
  184.03647 14.0 14
  184.05032 20.0 20
  184.65141 9.0 9
  185.05788 19.0 19
  186.06114 5.0 5
  191.46364 16.0 16
  195.03369 14.0 14
  195.04752 68.0 68
  196.05133 75.0 75
  196.63416 6.0 6
  196.69453 9.0 9
  197.05833 44.0 44
  199.0396 58.0 58
  200.04764 48.0 48
  201.05557 85.0 85
  207.04852 6.0 6
  208.05186 12.0 12
  211.02792 6.0 6
  211.03984 24.0 24
  211.05663 8.0 8
  213.04636 14.0 14
  213.05664 20.0 20
  213.06525 15.0 15
  214.05511 11.0 11
  223.03571 100.0 100
  224.03818 43.0 43
  224.04747 137.0 137
  225.04958 30.0 30
  225.06206 14.0 14
  226.05812 8.0 8
  227.03143 18.0 18
  227.03964 10.0 10
  230.02937 8.0 8
  235.29742 6.0 6
  238.83217 11.0 11
  239.02855 20.0 20
  239.04071 14.0 14
  240.03543 11.0 11
  240.04668 49.0 49
  267.01459 7.0 7
  267.02588 13.0 13
  268.04303 7.0 7
  269.0452 321.0 321
//