ACCESSION: MSBNK-RIKEN-PR310865
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$SMILES: O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(OC)C=C4
CH$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 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 5.73
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 447.12857

PK$SPLASH: splash10-000i-0090000000-ed9baa7b6eda05716ace
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  102.85998 17.0 1
  118.04427 20.0 1
  118.05082 18.0 1
  123.03802 67.0 3
  123.04535 157.0 7
  125.94422 17.0 1
  133.0587 22.0 1
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  133.78055 24.0 1
  149.02133 38.0 2
  149.03049 41.0 2
  150.01707 17.0 1
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  152.01056 580.0 24
  152.5649 27.0 1
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  153.0204 133.0 6
  155.02692 24.0 1
  158.03828 18.0 1
  158.24458 21.0 1
  161.09135 31.0 1
  167.03352 55.0 2
  169.07002 21.0 1
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  179.04118 24.0 1
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  213.0594 62.0 3
  213.09312 25.0 1
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  214.07573 40.0 2
  218.09363 27.0 1
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  229.10765 29.0 1
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  242.06183 81.0 3
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  285.07657 23965.0 999
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  442.86975 33.0 1
  444.04736 30.0 1
  447.04907 17.0 1
  447.07471 28.0 1
  447.12735 3366.0 140
//