ACCESSION: MSBNK-RIKEN-PR302968
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$SPLASH: splash10-0udi-1792000000-b2503458d0c40c26a61b
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  69.0319 100.0 100
  85.03313 142.0 142
  92.02729 185.0 185
  93.02821 46.0 46
  93.03605 50.0 50
  99.03575 57.0 57
  109.02799 59.0 59
  111.00205 48.0 48
  119.00278 48.0 48
  121.02842 64.0 64
  123.04802 98.0 98
  126.03021 53.0 53
  127.02073 57.0 57
  127.04063 39.0 39
  127.05374 64.0 64
  137.01855 55.0 55
  139.15266 75.0 75
  148.01578 62.0 62
  149.02019 46.0 46
  151.03673 107.0 107
  153.01857 1000.0 999
  154.00624 153.0 153
  154.02266 59.0 59
  160.05275 78.0 78
  163.03223 68.0 68
  177.061 41.0 41
  191.05481 55.0 55
  199.03963 41.0 41
  201.05798 57.0 57
  201.0704 43.0 43
  202.06271 59.0 59
  204.05322 91.0 91
  217.05658 123.0 123
  228.02597 43.0 43
  228.037 110.0 110
  228.05406 46.0 46
  229.02908 48.0 48
  229.04564 153.0 153
  229.0565 107.0 107
  231.02733 89.0 89
  231.04724 183.0 183
  245.03261 100.0 100
  245.05002 228.0 228
  246.04437 46.0 46
  271.04758 39.0 39
  273.03592 183.0 183
  273.0509 162.0 162
  274.03217 112.0 112
  274.04361 130.0 130
  275.06433 43.0 43
  284.01691 59.0 59
  284.03528 142.0 142
  285.01456 46.0 46
  285.04001 146.0 146
  286.05853 87.0 87
  288.06686 71.0 71
  302.04239 397.0 397
  317.06674 279.0 279
  389.33276 39.0 39
//