ACCESSION: MSBNK-RIKEN-PR305977
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$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.030167
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 475.12458515183

PK$SPLASH: splash10-0udi-0190000000-79c4df399aab75feab8b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  98.19498 8.0 8
  98.20967 5.0 5
  104.02777 7.0 7
  117.0302 5.0 5
  132.02081 50.0 50
  133.02049 9.0 9
  135.00812 87.0 87
  167.04829 8.0 8
  167.06216 7.0 7
  169.0547 9.0 9
  175.77765 8.0 8
  179.05493 6.0 6
  181.86935 8.0 8
  185.19531 7.0 7
  195.04025 45.0 45
  195.04941 33.0 33
  196.04599 20.0 20
  196.05682 41.0 41
  196.06807 5.0 5
  197.05516 6.0 6
  207.04115 5.0 5
  208.04968 41.0 41
  209.05212 13.0 13
  210.03755 11.0 11
  210.05493 11.0 11
  223.03802 193.0 193
  224.04712 89.0 89
  228.96065 6.0 6
  239.01772 7.0 7
  239.27394 7.0 7
  251.03502 143.0 143
  251.05798 8.0 8
  252.04176 1000.0 999
  252.06354 14.0 14
  253.04454 275.0 275
  253.84129 6.0 6
  254.03845 11.0 11
  254.05307 22.0 22
  267.05441 6.0 6
  267.0708 47.0 47
  275.05054 9.0 9
  294.72382 6.0 6
  334.27399 5.0 5
//