ACCESSION: MSBNK-RIKEN-PR302878
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$SPLASH: splash10-0udi-0964000000-6b93435553b2280d4fb6
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  68.02568 71.0 71
  77.03761 47.0 47
  94.03757 48.0 48
  95.0471 55.0 55
  97.02972 113.0 113
  107.01324 43.0 43
  109.02885 89.0 89
  111.00747 140.0 140
  111.48075 27.0 27
  116.29722 53.0 53
  117.03592 31.0 31
  117.06854 53.0 53
  117.07774 53.0 53
  121.02901 198.0 198
  123.04616 43.0 43
  125.25177 32.0 32
  127.03406 32.0 32
  136.02083 47.0 47
  137.02115 209.0 209
  138.0255 39.0 39
  139.0231 29.0 29
  143.04234 43.0 43
  145.07205 34.0 34
  149.0141 60.0 60
  149.02104 71.0 71
  149.03055 31.0 31
  150.03615 32.0 32
  153.02071 530.0 529
  153.39983 39.0 39
  154.022 182.0 182
  155.02187 63.0 63
  155.04529 98.0 98
  156.03004 43.0 43
  159.04776 63.0 63
  161.01245 48.0 48
  161.06201 39.0 39
  163.03841 39.0 39
  165.01903 205.0 205
  166.02325 27.0 27
  173.05322 138.0 138
  174.05894 58.0 58
  176.04401 27.0 27
  177.02023 55.0 55
  183.03801 179.0 179
  183.04921 87.0 87
  183.30948 27.0 27
  187.04213 42.0 42
  189.61526 32.0 32
  191.03198 29.0 29
  194.01936 37.0 37
  195.03259 55.0 55
  200.0455 31.0 31
  201.04793 97.0 97
  201.0535 248.0 248
  201.07196 29.0 29
  202.06175 56.0 56
  204.98761 34.0 34
  205.04263 42.0 42
  211.03905 77.0 77
  213.05997 56.0 56
  218.05258 56.0 56
  225.6292 27.0 27
  228.0383 34.0 34
  228.04419 71.0 71
  229.04971 485.0 485
  230.06125 114.0 114
  231.02605 39.0 39
  231.0593 47.0 47
  239.03674 35.0 35
  248.06364 32.0 32
  256.73633 40.0 40
  257.04489 506.0 505
  257.07742 66.0 66
  258.02625 47.0 47
  267.04062 39.0 39
  274.03793 37.0 37
  274.05396 29.0 29
  276.05081 98.0 98
  285.03214 135.0 135
  286.04587 27.0 27
  286.91531 39.0 39
  302.97 35.0 35
  303.02002 100.0 100
  303.04459 411.0 411
  303.05341 1000.0 999
  304.04675 56.0 56
  304.06973 74.0 74
  440.03699 47.0 47
//