ACCESSION: MSBNK-RIKEN-PR305684
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$SPLASH: splash10-014r-0290000000-5c36b92c9482b9efe949
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  83.01138 11.0 11
  91.01859 31.0 31
  104.02731 21.0 21
  107.01001 26.0 26
  117.03162 8.0 8
  120.01802 5.0 5
  130.03268 6.0 6
  132.02061 345.0 345
  133.02417 28.0 28
  134.02156 9.0 9
  134.03569 32.0 32
  135.00838 97.0 97
  141.03409 6.0 6
  142.04024 36.0 36
  143.04842 10.0 10
  147.00464 9.0 9
  147.01253 7.0 7
  150.99445 7.0 7
  151.00313 12.0 12
  152.00403 5.0 5
  154.03932 44.0 44
  155.04736 33.0 33
  156.05391 12.0 12
  158.03786 12.0 12
  165.04039 5.0 5
  166.0417 12.0 12
  167.04898 105.0 105
  168.0544 35.0 35
  170.03964 15.0 15
  171.04274 11.0 11
  172.04817 10.0 10
  178.0378 18.0 18
  179.03651 8.0 8
  179.04887 19.0 19
  180.05357 27.0 27
  183.04358 63.0 63
  184.04286 19.0 19
  184.0506 80.0 80
  185.05618 9.0 9
  194.04085 7.0 7
  195.04462 216.0 216
  196.05029 105.0 105
  197.02875 5.0 5
  198.03094 40.0 40
  199.03824 12.0 12
  199.04732 5.0 5
  200.04095 18.0 18
  207.1044 6.0 6
  211.03908 765.0 764
  212.0172 8.0 8
  212.03693 76.0 76
  212.04544 138.0 138
  213.05086 20.0 20
  214.05969 6.0 6
  222.03981 6.0 6
  223.03979 289.0 289
  224.04521 186.0 186
  225.0192 11.0 11
  225.04567 9.0 9
  225.05759 7.0 7
  226.02315 56.0 56
  226.03143 65.0 65
  226.05086 7.0 7
  227.02724 29.0 29
  239.03412 972.0 971
  240.0396 287.0 287
  241.04477 54.0 54
  243.0453 7.0 7
  250.0295 10.0 10
  251.0408 7.0 7
  267.02933 1000.0 999
  268.0351 908.0 907
  269.03241 67.0 67
  269.04535 51.0 51
  270.03903 22.0 22
  270.04849 8.0 8
//