ACCESSION: MSBNK-RIKEN-PR305670
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 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 7.614033
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 283.06119704783

PK$SPLASH: splash10-03yi-0930000000-cdf8d4316077bf95623e
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  62.01239 20.0 20
  63.02073 20.0 20
  64.99862 23.0 23
  77.03709 23.0 23
  77.04124 26.0 26
  91.01764 88.0 88
  92.02452 31.0 31
  93.0323 23.0 23
  93.03698 23.0 23
  104.02489 160.0 160
  104.02888 64.0 64
  105.03216 41.0 41
  114.04508 47.0 47
  117.03604 26.0 26
  118.03828 34.0 34
  120.01871 22.0 22
  121.11995 20.0 20
  125.03748 20.0 20
  127.05509 29.0 29
  128.05724 20.0 20
  129.03012 34.0 34
  129.03818 57.0 57
  131.04614 23.0 23
  132.01993 405.0 405
  132.02982 29.0 29
  133.01587 47.0 47
  133.0247 39.0 39
  134.03015 31.0 31
  137.0224 26.0 26
  139.05203 38.0 38
  140.03052 20.0 20
  141.03525 317.0 317
  142.03651 21.0 21
  143.0489 28.0 28
  143.05637 44.0 44
  145.02208 36.0 36
  150.01729 22.0 22
  150.99854 27.0 27
  153.0347 20.0 20
  153.0451 43.0 43
  154.03734 92.0 92
  154.04414 20.0 20
  155.02325 22.0 22
  155.04909 142.0 142
  158.03235 23.0 23
  165.03746 27.0 27
  166.03445 23.0 23
  166.0417 36.0 36
  167.04955 1000.0 999
  168.04251 22.0 22
  168.05557 153.0 153
  169.02905 58.0 58
  178.04031 22.0 22
  179.04922 85.0 85
  182.03268 44.0 44
  182.0405 61.0 61
  183.04434 751.0 750
  184.05495 62.0 62
  195.04599 465.0 465
  196.04553 53.0 53
  197.02043 27.0 27
  209.02017 22.0 22
  210.03114 407.0 407
  211.03487 832.0 831
  211.05054 29.0 29
  211.33615 26.0 26
  212.04568 87.0 87
  213.0428 22.0 22
  213.04971 23.0 23
  222.95596 37.0 37
  223.03525 22.0 22
  223.04785 21.0 21
  226.02853 36.0 36
  227.02975 22.0 22
  239.04002 43.0 43
  240.03813 49.0 49
  240.05367 26.0 26
  241.02876 22.0 22
//