ACCESSION: MSBNK-RIKEN-PR309230
RECORD_TITLE: Quercetin-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: Annotation level-1

CH$NAME: Quercetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-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 4.07
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 463.0874

PK$SPLASH: splash10-0w29-0039800000-ce3fc997480838e1d095
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  117.0287 20.0 4
  125.01806 27.0 6
  125.02363 20.0 4
  149.95268 23.0 5
  150.99986 85.0 18
  152.0089 20.0 4
  152.97081 21.0 4
  159.04628 19.0 4
  161.03638 26.0 5
  169.02705 27.0 6
  178.9957 186.0 38
  179.01393 20.0 4
  179.99728 41.0 8
  189.01701 18.0 4
  199.04398 18.0 4
  203.04457 18.0 4
  211.03178 20.0 4
  211.03885 18.0 4
  217.05093 20.0 4
  228.03819 20.0 4
  229.01534 21.0 4
  229.04608 28.0 6
  243.02747 53.0 11
  243.03632 20.0 4
  251.04819 21.0 4
  255.03119 370.0 76
  255.72141 20.0 4
  256.03555 20.0 4
  259.05185 20.0 4
  264.99838 21.0 4
  266.01547 18.0 4
  271.02341 1041.0 215
  271.43564 21.0 4
  272.00388 18.0 4
  272.02109 98.0 20
  272.03259 94.0 19
  273.03107 38.0 8
  273.04523 18.0 4
  283.02161 40.0 8
  284.02133 22.0 5
  295.12271 18.0 4
  299.02139 86.0 18
  299.07581 24.0 5
  300.02588 3003.0 619
  301.03314 2142.0 442
  301.0592 40.0 8
  302.02499 24.0 5
  302.03845 75.0 15
  302.04968 26.0 5
  303.03793 23.0 5
  343.11761 18.0 4
  345.04794 18.0 4
  348.91486 18.0 4
  397.13495 21.0 4
  443.05222 18.0 4
  454.9733 19.0 4
  461.0657 23.0 5
  462.07492 20.0 4
  463.0882 4843.0 999
  463.138 20.0 4
//