ACCESSION: MSBNK-RIKEN-PR302926
RECORD_TITLE: Quercetin-4'-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$NAME: Quercetin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
CH$LINK: INCHIKEY OIUBYZLTFSLSBY-HMGRVEAOSA-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 4.507534
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 465.1027525

PK$SPLASH: splash10-0udi-0932000000-716b9f9a2a0f20f2e9c7
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  85.01946 63.0 63
  93.02813 43.0 43
  95.05062 131.0 131
  97.03108 70.0 70
  107.05109 61.0 61
  109.02851 257.0 257
  119.00531 95.0 95
  121.03022 106.0 106
  124.04974 65.0 65
  129.06633 63.0 63
  131.05309 115.0 115
  135.04544 41.0 41
  137.0228 350.0 350
  137.03134 129.0 129
  139.03217 63.0 63
  147.04486 54.0 54
  153.00339 43.0 43
  153.01698 533.0 532
  153.02843 102.0 102
  154.02029 214.0 214
  154.03328 41.0 41
  155.05247 56.0 56
  165.00407 47.0 47
  165.01768 332.0 332
  166.02522 190.0 190
  166.05006 47.0 47
  169.5795 74.0 74
  171.04437 45.0 45
  173.06137 221.0 221
  174.06183 45.0 45
  177.01915 133.0 133
  177.06059 54.0 54
  183.03935 176.0 176
  183.05139 45.0 45
  185.06621 47.0 47
  187.03633 178.0 178
  188.88264 41.0 41
  195.0265 38.0 38
  201.05084 43.0 43
  201.05911 99.0 99
  201.93826 77.0 77
  202.04921 52.0 52
  217.24625 59.0 59
  221.0481 79.0 79
  229.04079 235.0 235
  229.05067 467.0 467
  229.06665 41.0 41
  229.97102 70.0 70
  230.05092 93.0 93
  232.03297 47.0 47
  239.02708 54.0 54
  256.03152 38.0 38
  256.99081 47.0 47
  257.05029 45.0 45
  274.03751 47.0 47
  274.05609 45.0 45
  275.05847 59.0 59
  285.05316 63.0 63
  286.05151 41.0 41
  303.009 61.0 61
  303.05286 1000.0 999
  304.05914 115.0 115
  305.2959 38.0 38
  336.17224 50.0 50
//