ACCESSION: MSBNK-RIKEN-PR302316
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: registered in RIKEN PlaSMA

CH$NAME: Formononetin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavonoid O-glycosides
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.409
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C1=O
CH$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 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 5.035634
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 431.1336587

PK$SPLASH: splash10-0uxs-0590000000-8eac18ae6e3989053d88
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  61.03025 8.0 8
  68.99695 14.0 14
  77.03675 7.0 7
  77.07978 8.0 8
  79.05393 7.0 7
  81.02945 11.0 11
  84.9995 8.0 8
  90.04665 25.0 25
  103.04778 19.0 19
  103.06016 8.0 8
  105.06971 32.0 32
  107.04279 53.0 53
  107.05152 94.0 94
  108.01869 21.0 21
  108.05539 8.0 8
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  118.02555 8.0 8
  118.04082 283.0 283
  119.03984 28.0 28
  119.04995 8.0 8
  120.05939 11.0 11
  122.03112 8.0 8
  123.05081 7.0 7
  128.05792 11.0 11
  128.06435 39.0 39
  129.06169 24.0 24
  133.03149 24.0 24
  133.06097 59.0 59
  135.04549 17.0 17
  136.01495 174.0 174
  136.54132 7.0 7
  137.02158 170.0 170
  141.0706 24.0 24
  142.06494 10.0 10
  142.07654 15.0 15
  143.08818 6.0 6
  147.03999 10.0 10
  148.04272 17.0 17
  148.33221 8.0 8
  150.71709 7.0 7
  151.05272 17.0 17
  152.0649 82.0 82
  153.06017 18.0 18
  153.07579 49.0 49
  154.07422 28.0 28
  156.04065 6.0 6
  156.04858 32.0 32
  156.05814 44.0 44
  156.06386 20.0 20
  157.02591 8.0 8
  157.05672 24.0 24
  157.06917 48.0 48
  158.0511 8.0 8
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  158.07814 18.0 18
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  214.09514 108.0 108
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//