ACCESSION: MSBNK-RIKEN-PR310861
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: Annotation level-1

CH$NAME: Biochanin A
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3
CH$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 7.63
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 285.07575

PK$SPLASH: splash10-000i-0290000000-813958f7cf19c5218a47
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  55.01135 24.0 1
  65.04063 38.0 1
  67.01945 29.0 1
  77.04169 33.0 1
  79.05491 26.0 1
  90.04356 76.0 3
  95.0509 38.0 1
  96.01958 162.0 6
  102.04549 35.0 1
  102.0539 25.0 1
  104.04808 21.0 1
  106.07817 21.0 1
  107.04364 20.0 1
  107.0533 107.0 4
  111.00919 70.0 2
  115.05578 57.0 2
  117.05886 20.0 1
  117.07223 49.0 2
  118.0286 31.0 1
  118.04123 442.0 15
  119.00108 48.0 2
  119.04625 46.0 2
  119.05297 24.0 1
  121.02959 101.0 3
  121.05132 33.0 1
  121.05754 21.0 1
  122.84136 20.0 1
  123.02233 27.0 1
  123.04208 303.0 10
  123.05026 140.0 5
  123.99954 26.0 1
  124.01398 376.0 13
  124.04527 29.0 1
  124.09268 28.0 1
  125.01097 20.0 1
  125.05186 31.0 1
  125.7993 17.0 1
  126.19637 39.0 1
  127.06186 44.0 2
  129.03275 20.0 1
  130.03867 34.0 1
  130.04561 100.0 3
  130.07408 37.0 1
  131.02095 24.0 1
  131.03438 29.0 1
  131.04121 51.0 2
  131.047 49.0 2
  131.20378 17.0 1
  131.76242 46.0 2
  132.04906 43.0 1
  132.05838 59.0 2
  133.06436 100.0 3
  134.04333 37.0 1
  139.03384 32.0 1
  139.04054 35.0 1
  140.05708 52.0 2
  140.06766 17.0 1
  141.0502 17.0 1
  141.06699 20.0 1
  141.07976 22.0 1
  143.04254 22.0 1
  143.05579 25.0 1
  145.02209 33.0 1
  145.04643 52.0 2
  145.06151 123.0 4
  145.06953 96.0 3
  146.06731 24.0 1
  147.04459 22.0 1
  147.0744 41.0 1
  147.38298 18.0 1
  149.00832 67.0 2
  149.02336 364.0 12
  149.03392 67.0 2
  150.02936 76.0 3
  151.05147 24.0 1
  151.05905 20.0 1
  151.98363 17.0 1
  152.00941 1362.0 47
  152.9352 21.0 1
  152.98619 37.0 1
  153.01529 403.0 14
  153.0215 135.0 5
  153.50458 28.0 1
  154.02464 33.0 1
  155.04411 61.0 2
  155.05183 18.0 1
  155.06392 33.0 1
  157.04045 18.0 1
  157.05896 49.0 2
  157.06808 28.0 1
  157.70987 26.0 1
  158.01266 54.0 2
  158.03528 483.0 17
  158.06804 25.0 1
  159.03888 120.0 4
  160.04543 29.0 1
  161.05638 26.0 1
  161.06439 26.0 1
  163.00592 17.0 1
  163.03983 30.0 1
  163.48767 28.0 1
  165.07892 20.0 1
  167.0542 30.0 1
  168.05325 80.0 3
  169.05638 135.0 5
  170.0694 44.0 2
  171.03711 89.0 3
  171.04945 87.0 3
  171.07613 38.0 1
  171.08495 21.0 1
  172.03658 21.0 1
  172.0578 65.0 2
  179.03516 331.0 11
  180.05806 18.0 1
  181.04883 20.0 1
  182.07355 29.0 1
  183.04337 36.0 1
  183.07965 29.0 1
  183.08824 20.0 1
  184.05099 26.0 1
  184.06094 26.0 1
  184.06761 17.0 1
  185.056 162.0 6
  185.06815 26.0 1
  185.67029 30.0 1
  186.01997 29.0 1
  186.05803 49.0 2
  186.06993 233.0 8
  186.2254 31.0 1
  187.0793 42.0 1
  188.07034 24.0 1
  188.63672 18.0 1
  189.06749 35.0 1
  191.03767 30.0 1
  191.73189 30.0 1
  192.03152 40.0 1
  192.83492 35.0 1
  195.04688 35.0 1
  196.04218 25.0 1
  196.04948 28.0 1
  197.04512 59.0 2
  197.06007 437.0 15
  197.54369 20.0 1
  197.93718 50.0 2
  198.05949 21.0 1
  198.07755 22.0 1
  199.03476 28.0 1
  199.06664 74.0 3
  199.07831 35.0 1
  200.05066 29.0 1
  200.05804 21.0 1
  201.05339 72.0 2
  201.0874 23.0 1
  203.03009 60.0 2
  203.76283 31.0 1
  204.74422 27.0 1
  209.05386 17.0 1
  210.1844 33.0 1
  212.00504 19.0 1
  212.0527 19.0 1
  213.01186 37.0 1
  213.03482 52.0 2
  213.0518 1529.0 52
  213.06165 441.0 15
  213.09103 21.0 1
  213.17914 20.0 1
  214.06012 414.0 14
  215.04002 17.0 1
  215.06148 84.0 3
  215.07462 38.0 1
  215.08499 17.0 1
  216.04057 86.0 3
  216.05594 37.0 1
  216.79285 24.0 1
  217.04216 33.0 1
  218.03592 22.0 1
  224.04607 95.0 3
  225.02562 39.0 1
  225.04034 28.0 1
  225.05588 203.0 7
  226.01816 20.0 1
  226.07036 17.0 1
  228.05289 23.0 1
  229.03752 61.0 2
  229.06081 108.0 4
  229.08853 664.0 23
  230.08527 77.0 3
  231.08963 32.0 1
  231.46117 26.0 1
  235.33669 20.0 1
  235.36845 28.0 1
  236.85139 42.0 1
  238.5309 23.0 1
  240.0731 24.0 1
  241.0365 98.0 3
  241.05389 451.0 15
  241.88684 30.0 1
  242.0206 27.0 1
  242.03191 40.0 1
  242.05615 1369.0 47
  243.04507 85.0 3
  243.06035 192.0 7
  244.04001 20.0 1
  252.0414 169.0 6
  252.05312 54.0 2
  253.047 1013.0 35
  253.99863 34.0 1
  254.02429 31.0 1
  254.0479 160.0 5
  254.06616 42.0 1
  255.01228 38.0 1
  255.04887 24.0 1
  257.05942 20.0 1
  258.07727 28.0 1
  258.09021 37.0 1
  259.95926 28.0 1
  262.94226 20.0 1
  264.16452 32.0 1
  269.03674 410.0 14
  269.04651 1088.0 37
  269.07278 21.0 1
  269.74188 46.0 2
  269.87247 28.0 1
  269.98282 26.0 1
  270.02039 41.0 1
  270.04431 485.0 17
  270.0542 1413.0 48
  270.46237 20.0 1
  270.67282 29.0 1
  270.88107 20.0 1
  270.92215 17.0 1
  271.048 165.0 6
  271.06363 105.0 4
  273.0827 18.0 1
  276.28271 20.0 1
  280.6264 21.0 1
  283.10684 17.0 1
  284.06927 45.0 2
  284.4856 17.0 1
  284.73587 32.0 1
  284.83698 29.0 1
  284.96194 20.0 1
  284.97461 63.0 2
  284.99228 25.0 1
  285.00784 57.0 2
  285.02777 273.0 9
  285.07523 29165.0 999
  285.12537 457.0 16
  285.17307 51.0 2
  285.20172 20.0 1
//