ACCESSION: MSBNK-RIKEN-PR302097
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$SPLASH: splash10-0udi-0690000000-261178b716a96796e4f1
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
  67.01611 5.0 5
  67.0578 11.0 11
  68.96464 7.0 7
  77.03902 8.0 8
  79.05589 12.0 12
  80.05972 8.0 8
  89.04127 7.0 7
  90.04449 55.0 55
  91.06004 8.0 8
  92.05465 9.0 9
  93.02775 6.0 6
  95.01153 19.0 19
  95.04767 9.0 9
  96.01833 37.0 37
  102.04771 12.0 12
  103.03381 5.0 5
  103.04472 7.0 7
  103.05712 37.0 37
  105.06828 24.0 24
  106.07172 7.0 7
  107.04348 8.0 8
  107.04971 9.0 9
  108.0235 6.0 6
  108.04146 10.0 10
  111.00433 6.0 6
  111.01028 10.0 10
  111.04407 24.0 24
  112.00607 6.0 6
  115.05135 28.0 28
  115.05914 7.0 7
  117.03504 6.0 6
  117.07167 10.0 10
  117.31828 7.0 7
  118.02647 7.0 7
  118.04207 243.0 243
  119.04012 27.0 27
  119.04849 19.0 19
  119.05277 10.0 10
  119.79766 8.0 8
  120.06435 6.0 6
  120.22996 7.0 7
  120.9648 5.0 5
  121.00562 5.0 5
  121.01214 12.0 12
  121.02648 76.0 76
  121.06963 15.0 15
  122.02721 5.0 5
  122.07342 7.0 7
  123.01389 14.0 14
  123.0272 9.0 9
  123.04081 135.0 135
  123.04867 75.0 75
  123.96625 6.0 6
  124.00842 75.0 75
  124.01768 199.0 199
  124.04442 26.0 26
  125.01002 6.0 6
  125.02855 20.0 20
  125.05494 6.0 6
  126.24617 6.0 6
  130.03621 45.0 45
  130.05014 6.0 6
  131.05154 30.0 30
  131.07576 14.0 14
  131.08464 7.0 7
  132.00833 6.0 6
  132.01408 7.0 7
  132.02396 8.0 8
  132.05421 20.0 20
  133.01524 12.0 12
  133.06256 99.0 99
  134.04517 5.0 5
  135.03702 7.0 7
  135.04648 13.0 13
  136.01595 14.0 14
  136.02347 7.0 7
  139.03775 34.0 34
  139.05412 6.0 6
  139.06029 7.0 7
  140.0598 7.0 7
  141.04716 7.0 7
  141.05688 10.0 10
  141.06885 47.0 47
  141.19823 5.0 5
  143.05034 15.0 15
  144.0513 20.0 20
  144.05827 20.0 20
  144.07166 7.0 7
  145.02419 17.0 17
  145.03836 10.0 10
  145.06535 46.0 46
  146.05305 7.0 7
  146.07463 23.0 23
  148.04839 10.0 10
  148.98701 8.0 8
  149.01802 98.0 98
  149.02396 220.0 220
  149.03639 16.0 16
  150.00848 17.0 17
  150.01895 5.0 5
  150.03209 17.0 17
  151.04016 7.0 7
  151.98602 16.0 16
  152.01073 1000.0 999
  152.06174 11.0 11
  153.01631 501.0 500
  153.06885 29.0 29
  153.85773 5.0 5
  153.98674 7.0 7
  154.0114 9.0 9
  154.02481 15.0 15
  154.07837 6.0 6
  155.0423 7.0 7
  155.05009 10.0 10
  156.05876 9.0 9
  157.03732 8.0 8
  157.06267 21.0 21
  158.01364 8.0 8
  158.03664 268.0 268
  159.03508 8.0 8
  159.04175 21.0 21
  159.07716 9.0 9
  159.08691 15.0 15
  160.04051 6.0 6
  160.08591 8.0 8
  160.56885 7.0 7
  161.04904 7.0 7
  161.06004 15.0 15
  161.08971 26.0 26
  165.02568 5.0 5
  168.03685 7.0 7
  168.06161 67.0 67
  169.05682 46.0 46
  169.06795 9.0 9
  169.07967 7.0 7
  170.03378 5.0 5
  170.07776 8.0 8
  171.07268 6.0 6
  172.04474 18.0 18
  172.05258 11.0 11
  172.06485 9.0 9
  172.0759 14.0 14
  173.05569 10.0 10
  173.06398 28.0 28
  173.10362 13.0 13
  174.77316 6.0 6
  176.85468 5.0 5
  178.01711 7.0 7
  178.35648 11.0 11
  179.03661 100.0 100
  180.02998 6.0 6
  180.0361 18.0 18
  180.05478 7.0 7
  181.05571 5.0 5
  181.06395 9.0 9
  181.07184 6.0 6
  183.03645 9.0 9
  183.05618 18.0 18
  183.07385 13.0 13
  183.08347 18.0 18
  183.10139 7.0 7
  184.04773 10.0 10
  184.05899 14.0 14
  185.05522 36.0 36
  185.06223 25.0 25
  186.02655 7.0 7
  186.03787 17.0 17
  186.05869 17.0 17
  186.0715 71.0 71
  186.95085 6.0 6
  187.07382 6.0 6
  187.08424 8.0 8
  191.03194 13.0 13
  192.02982 7.0 7
  195.0473 5.0 5
  195.08733 5.0 5
  196.0471 21.0 21
  196.05882 13.0 13
  197.02631 11.0 11
  197.03798 5.0 5
  197.05875 220.0 220
  198.06335 35.0 35
  198.07451 18.0 18
  198.76814 6.0 6
  199.07208 11.0 11
  200.02737 11.0 11
  200.04672 18.0 18
  201.03679 17.0 17
  201.05443 37.0 37
  201.09839 18.0 18
  201.46791 5.0 5
  202.06433 11.0 11
  210.02596 13.0 13
  210.07433 5.0 5
  210.76595 9.0 9
  210.82651 6.0 6
  211.0367 39.0 39
  211.06696 7.0 7
  211.67375 5.0 5
  212.03328 8.0 8
  212.04382 6.0 6
  212.08223 6.0 6
  213.00739 15.0 15
  213.03001 22.0 22
  213.04782 216.0 216
  213.05843 452.0 452
  214.03568 21.0 21
  214.04803 48.0 48
  214.06335 241.0 241
  215.02921 6.0 6
  215.05473 25.0 25
  215.06973 16.0 16
  216.04782 26.0 26
  216.0641 9.0 9
  217.04289 8.0 8
  224.03166 6.0 6
  224.04297 15.0 15
  224.05449 27.0 27
  225.05737 69.0 69
  225.59479 7.0 7
  226.05589 24.0 24
  226.07141 7.0 7
  226.3022 6.0 6
  226.64413 10.0 10
  227.03105 25.0 25
  227.06645 16.0 16
  229.06042 19.0 19
  229.08681 474.0 474
  229.79718 9.0 9
  230.02603 6.0 6
  230.08708 50.0 50
  230.09781 43.0 43
  240.07834 14.0 14
  241.02658 7.0 7
  241.04979 261.0 261
  242.05026 411.0 411
  242.06406 353.0 353
  242.15668 7.0 7
  243.06004 140.0 140
  243.06792 68.0 68
  244.07083 11.0 11
  252.04219 129.0 129
  252.06853 7.0 7
  253.00047 15.0 15
  253.03412 149.0 149
  253.04691 311.0 311
  253.05807 262.0 262
  254.05621 96.0 96
  255.06386 28.0 28
  257.08081 23.0 23
  269.00165 26.0 26
  269.04456 735.0 734
  269.05783 168.0 168
  269.18906 7.0 7
  269.685 8.0 8
  269.9614 5.0 5
  270.0368 126.0 126
  270.0527 702.0 701
  270.97061 6.0 6
  271.00696 6.0 6
  271.04303 34.0 34
  271.05594 156.0 156
  271.07709 20.0 20
  272.05316 20.0 20
  272.07614 8.0 8
  273.0134 8.0 8
  275.97809 9.0 9
  280.75809 8.0 8
  283.18671 8.0 8
  285.0423 25.0 25
  285.0769 652.0 651
//