ACCESSION: MSBNK-RIKEN-PR302948
RECORD_TITLE: isorhamnetin-3-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$NAME: isorhamnetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-LFXZADKFSA-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 4.393083
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 479.1184026

PK$SPLASH: splash10-0uk9-1594000000-0c2705a7da16180a6eaf
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  69.03184 70.0 70
  87.04404 88.0 88
  92.0255 81.0 81
  93.02978 98.0 98
  93.03654 147.0 147
  97.02892 77.0 77
  99.04272 60.0 60
  109.03142 137.0 137
  121.03033 186.0 186
  126.0276 88.0 88
  133.03236 102.0 102
  139.03325 102.0 102
  139.04239 116.0 116
  151.03732 211.0 211
  153.01822 1000.0 999
  164.79347 112.0 112
  200.04512 63.0 63
  201.05313 172.0 172
  211.02803 70.0 70
  224.35869 70.0 70
  228.03883 196.0 196
  229.04623 74.0 74
  229.05785 182.0 182
  230.05083 81.0 81
  245.03232 95.0 95
  245.04308 123.0 123
  246.04932 154.0 154
  246.06009 235.0 235
  257.03998 70.0 70
  260.01758 70.0 70
  273.03046 337.0 337
  274.04504 677.0 676
  280.74323 60.0 60
  284.02576 172.0 172
  284.04135 91.0 91
  285.03827 126.0 126
  301.04544 116.0 116
  302.0336 140.0 140
  302.04288 179.0 179
  302.05991 368.0 368
  313.0769 88.0 88
  315.04758 88.0 88
  317.05627 137.0 137
  317.07434 140.0 140
  318.04611 60.0 60
  318.07202 158.0 158
  368.03232 63.0 63
//