ACCESSION: MSBNK-RIKEN-PR302988
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$SPLASH: splash10-0udi-1492000000-7515402e21cc639a130f
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  57.03502 62.0 62
  69.03385 77.0 77
  79.6292 36.0 36
  82.76887 104.0 104
  85.02366 38.0 38
  85.02893 38.0 38
  87.66845 41.0 41
  92.02395 70.0 70
  93.032 139.0 139
  96.01643 81.0 81
  97.02711 72.0 72
  117.02565 51.0 51
  121.0292 51.0 51
  123.02129 79.0 79
  126.02802 64.0 64
  126.04177 51.0 51
  127.04005 45.0 45
  133.02669 53.0 53
  137.02531 62.0 62
  139.01717 47.0 47
  144.99968 70.0 70
  151.03841 122.0 122
  153.01909 1000.0 999
  154.02814 179.0 179
  155.04739 94.0 94
  165.02103 102.0 102
  179.09103 45.0 45
  187.97581 94.0 94
  200.04956 75.0 75
  201.05171 51.0 51
  203.03143 34.0 34
  203.04044 75.0 75
  213.05547 60.0 60
  217.0412 87.0 87
  218.03079 66.0 66
  218.06401 43.0 43
  228.03526 64.0 64
  228.04301 260.0 260
  229.05397 301.0 301
  229.06412 147.0 147
  229.4426 38.0 38
  230.05106 43.0 43
  231.02916 70.0 70
  232.04189 49.0 49
  233.04646 36.0 36
  235.80737 47.0 47
  243.02853 41.0 41
  245.03723 55.0 55
  245.05005 190.0 190
  246.03169 98.0 98
  246.04521 122.0 122
  246.05743 119.0 119
  247.04823 75.0 75
  257.00708 96.0 96
  257.04202 186.0 186
  258.052 220.0 220
  261.85254 36.0 36
  271.81601 47.0 47
  273.01859 81.0 81
  273.03531 149.0 149
  274.02701 62.0 62
  274.04919 454.0 454
  275.04388 102.0 102
  284.03915 134.0 134
  285.03909 156.0 156
  286.06335 68.0 68
  289.06403 87.0 87
  301.02051 49.0 49
  301.03827 43.0 43
  302.03244 320.0 320
  302.04669 79.0 79
  303.05334 53.0 53
  317.00964 55.0 55
  317.06055 92.0 92
  317.07339 217.0 217
  319.07312 62.0 62
//