ACCESSION: MSBNK-RIKEN-PR305652
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$SPLASH: splash10-02ai-0930000000-300fa7b385826f5544ee
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  61.397 18.0 18
  63.02433 93.0 93
  64.99972 21.0 21
  84.72118 22.0 22
  88.9985 50.0 50
  89.03752 20.0 20
  91.021 20.0 20
  92.02315 57.0 57
  93.02628 20.0 20
  96.08093 18.0 18
  100.03353 24.0 24
  102.0481 33.0 33
  104.02753 269.0 269
  105.02989 54.0 54
  105.0365 32.0 32
  106.0043 27.0 27
  106.04067 36.0 36
  107.01303 62.0 62
  112.88477 21.0 21
  116.0164 30.0 30
  116.0249 33.0 33
  117.0302 70.0 70
  118.00932 34.0 34
  119.04777 18.0 18
  121.02868 26.0 26
  121.0342 34.0 34
  126.04647 35.0 35
  127.05433 67.0 67
  128.02794 26.0 26
  129.03134 25.0 25
  129.03871 39.0 39
  130.04088 24.0 24
  132.02025 419.0 419
  133.02409 71.0 71
  133.03018 32.0 32
  134.03699 18.0 18
  139.05075 66.0 66
  140.05647 21.0 21
  141.03459 296.0 296
  142.0406 69.0 69
  143.04361 38.0 38
  144.05214 20.0 20
  145.02899 31.0 31
  146.99887 25.0 25
  148.01277 22.0 22
  151.0043 39.0 39
  153.02975 19.0 19
  154.03577 53.0 53
  154.04494 50.0 50
  155.04997 348.0 348
  156.05113 56.0 56
  166.0442 41.0 41
  166.98088 18.0 18
  167.05032 892.0 891
  168.04341 36.0 36
  168.05524 30.0 30
  169.02539 150.0 150
  172.05318 29.0 29
  179.60416 22.0 22
  181.03725 42.0 42
  182.02864 35.0 35
  182.03781 214.0 214
  182.04416 72.0 72
  183.04236 619.0 618
  184.03136 34.0 34
  184.04056 137.0 137
  189.0145 18.0 18
  195.03734 23.0 23
  195.04907 200.0 200
  196.04842 55.0 55
  197.02673 52.0 52
  210.02197 107.0 107
  210.03349 246.0 246
  211.03918 1000.0 999
  211.06198 20.0 20
  212.03992 91.0 91
  212.04716 32.0 32
  213.041 44.0 44
  214.02242 26.0 26
  216.42455 18.0 18
  223.03024 22.0 22
  223.03743 43.0 43
  239.02454 22.0 22
  239.03737 20.0 20
  240.02946 20.0 20
  240.04422 25.0 25
  266.01315 20.0 20
  267.0275 75.0 75
  268.01871 49.0 49
//