ACCESSION: MSBNK-RIKEN-PR306569
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: registered in RIKEN PlaSMA

CH$NAME: Biochanin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavonoid 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.755017
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 445.11402044783

PK$SPLASH: splash10-014i-0390000000-f775399c3221c06c6f6e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  107.01048 38.0 38
  112.34513 23.0 23
  117.03327 33.0 33
  132.02049 213.0 213
  133.02261 31.0 31
  135.00958 52.0 52
  143.04399 22.0 22
  151.00299 147.0 147
  166.04364 25.0 25
  167.04785 59.0 59
  176.00482 69.0 69
  176.58534 26.0 26
  179.04561 26.0 26
  180.05809 54.0 54
  183.05008 26.0 26
  184.05135 39.0 39
  195.04431 77.0 77
  196.05051 208.0 208
  199.03868 26.0 26
  210.02646 25.0 25
  211.03761 314.0 314
  212.03952 37.0 37
  212.04707 27.0 27
  222.03923 42.0 42
  223.04089 53.0 53
  224.04063 22.0 22
  224.05211 26.0 26
  225.0435 58.0 58
  226.04024 36.0 36
  227.25833 28.0 28
  228.03629 26.0 26
  233.05823 25.0 25
  239.0202 117.0 117
  239.036 392.0 392
  239.41808 37.0 37
  240.03354 144.0 144
  240.04723 124.0 124
  241.04153 23.0 23
  250.76071 25.0 25
  267.02841 310.0 310
  268.03528 1000.0 999
  269.03592 133.0 133
  269.04453 135.0 135
  270.03757 37.0 37
//