ACCESSION: MSBNK-RIKEN-PR302086
RECORD_TITLE: Biochanin A; 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$NAME: Biochanin A
CH$COMPOUND_CLASS: 4'-O-methylisoflavones
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: INCHIKEY WUADCCWRTIWANL-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.6348
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 285.0757499

PK$SPLASH: splash10-02tl-2920000000-1d21d589c6a27965259d
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
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  67.00425 18.0 18
  67.01693 71.0 71
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  68.9974 211.0 211
  71.38145 12.0 12
  77.03836 93.0 93
  78.01095 68.0 68
  79.05496 102.0 102
  89.03767 178.0 178
  90.04361 137.0 137
  90.04742 362.0 362
  91.05277 50.0 50
  91.29637 12.0 12
  92.0134 12.0 12
  92.02506 35.0 35
  93.0349 15.0 15
  94.72852 13.0 13
  95.01006 24.0 24
  95.01691 36.0 36
  95.05098 18.0 18
  96.01082 25.0 25
  96.02024 189.0 189
  97.02557 48.0 48
  97.03694 18.0 18
  102.0433 155.0 155
  102.05176 15.0 15
  103.04018 14.0 14
  103.0545 19.0 19
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  105.03455 27.0 27
  105.05697 18.0 18
  105.06921 21.0 21
  106.03204 21.0 21
  108.01 21.0 21
  108.01833 43.0 43
  109.60111 12.0 12
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  114.91328 15.0 15
  115.03676 24.0 24
  115.05301 568.0 567
  116.01526 13.0 13
  116.0534 24.0 24
  116.0602 106.0 106
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  117.05858 36.0 36
  117.07258 43.0 43
  118.03835 294.0 294
  118.04285 104.0 104
  118.05084 20.0 20
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  121.02993 40.0 40
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  158.03708 141.0 141
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//