ACCESSION: MSBNK-RIKEN-PR309231
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: Annotation level-1

CH$NAME: Quercetin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4
CH$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
CH$LINK: INCHIKEY OIUBYZLTFSLSBY-UHFFFAOYSA-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 NEGATIVE
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 4.48
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 463.0882

PK$SPLASH: splash10-0udi-0309100000-a45d0b73b90a1f2f869c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  83.00879 20.0 6
  107.00819 52.0 15
  107.01619 56.0 16
  111.45216 24.0 7
  122.03494 23.0 6
  130.27135 24.0 7
  136.01543 19.0 5
  149.99438 24.0 7
  151.00157 853.0 241
  152.00453 47.0 13
  161.02451 20.0 6
  163.00745 22.0 6
  163.03862 19.0 5
  166.01785 20.0 6
  178.99718 595.0 168
  180.00394 20.0 6
  197.963 18.0 5
  200.04855 20.0 6
  201.06523 28.0 8
  205.05467 23.0 6
  211.04169 21.0 6
  227.0316 28.0 8
  230.05173 20.0 6
  232.03523 23.0 6
  243.02548 23.0 6
  255.021 20.0 6
  255.04013 24.0 7
  257.03827 28.0 8
  271.01736 20.0 6
  272.02661 39.0 11
  273.02448 44.0 12
  273.03711 24.0 7
  283.03046 28.0 8
  299.02219 21.0 6
  300.02994 398.0 112
  300.78561 23.0 6
  300.94275 18.0 5
  301.03448 3543.0 999
  301.18723 40.0 11
  302.03781 816.0 230
  303.03574 50.0 14
  307.79568 20.0 6
  313.35434 24.0 7
  373.056 22.0 6
  381.63635 24.0 7
  463.08429 700.0 197
  463.20029 18.0 5
//