ACCESSION: MSBNK-RIKEN-PR308752
RECORD_TITLE: Biochanin-7-O-glucoside; 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$NAME: Biochanin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.408
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
CH$LINK: INCHIKEY LFEUICHQZGNOHD-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.76
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 445.11402

PK$SPLASH: splash10-001i-0090000000-fe615b7074a6df21f1ed
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  89.02505 20.0 5
  101.02332 31.0 8
  150.99954 34.0 9
  198.02731 30.0 8
  200.04631 25.0 6
  211.03683 23.0 6
  223.04384 22.0 6
  224.03476 27.0 7
  226.06059 26.0 7
  238.0634 19.0 5
  239.01933 47.0 12
  239.04265 68.0 17
  240.03497 43.0 11
  240.04587 24.0 6
  240.05547 19.0 5
  267.02768 76.0 19
  267.04605 18.0 5
  267.06604 22.0 6
  267.07623 35.0 9
  268.00189 33.0 8
  268.03491 1319.0 336
  269.02484 49.0 12
  269.04233 135.0 34
  270.0368 21.0 5
  271.05029 19.0 5
  283.05923 3926.0 999
  284.0618 458.0 117
  285.05557 38.0 10
  285.07333 111.0 28
  286.69324 18.0 5
  287.06772 55.0 14
  296.05972 27.0 7
  305.08481 18.0 5
  307.05203 31.0 8
  325.06802 33.0 8
  325.08984 34.0 9
  343.08118 26.0 7
  368.08691 20.0 5
//