ACCESSION: MSBNK-RIKEN-PR309186
RECORD_TITLE: Formononetin-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$NAME: Formononetin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.409
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-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 5.03
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 475.12459

PK$SPLASH: splash10-014i-0090000000-e2c3b815e35cfd664130
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.23432 20.0 2
  130.99431 24.0 2
  146.99286 18.0 2
  173.58397 31.0 3
  189.96725 27.0 3
  191.54292 20.0 2
  195.03833 25.0 2
  196.04517 25.0 2
  197.06313 29.0 3
  207.05388 24.0 2
  208.04099 20.0 2
  222.10794 24.0 2
  224.05701 28.0 3
  235.03743 20.0 2
  252.04149 1572.0 152
  252.07333 20.0 2
  253.03131 55.0 5
  253.04457 306.0 30
  254.03725 43.0 4
  254.04968 100.0 10
  257.31464 20.0 2
  267.0639 10332.0 999
  268.06808 2132.0 206
  268.1843 25.0 2
  269.06912 308.0 30
  270.37912 19.0 2
  283.10254 22.0 2
  289.09009 32.0 3
  429.09583 20.0 2
  429.11865 87.0 8
  430.11542 42.0 4
  460.96432 18.0 2
  475.1235 1276.0 123
//