ACCESSION: MSBNK-RIKEN-PR306585
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$SMILES: OCC1OC(OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.482217
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 463.08819964783

PK$SPLASH: splash10-0udi-0916000000-6d6e172af5a2910f1a62
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  84.99239 12.0 12
  104.02462 13.0 13
  107.01392 46.0 46
  121.03059 164.0 164
  122.02895 36.0 36
  124.01341 11.0 11
  125.01978 10.0 10
  149.02115 11.0 11
  149.02876 16.0 16
  151.00264 957.0 956
  152.00819 109.0 109
  157.01042 14.0 14
  158.74112 10.0 10
  161.02248 16.0 16
  163.04303 18.0 18
  164.00806 22.0 22
  169.0139 20.0 20
  171.0379 19.0 19
  178.99683 455.0 455
  179.01871 11.0 11
  179.99908 56.0 56
  180.99292 13.0 13
  188.03912 13.0 13
  190.01927 15.0 15
  192.03368 13.0 13
  193.01259 16.0 16
  194.02226 13.0 13
  211.039 11.0 11
  213.05023 13.0 13
  215.03557 13.0 13
  227.04062 18.0 18
  228.03981 14.0 14
  229.04095 10.0 10
  231.02518 34.0 34
  239.02299 13.0 13
  245.04253 31.0 31
  255.03226 15.0 15
  257.04849 21.0 21
  273.04004 75.0 75
  274.04639 35.0 35
  299.01233 11.0 11
  300.01593 103.0 103
  300.04004 72.0 72
  301.03296 1000.0 999
  302.03647 201.0 201
  303.03146 11.0 11
  304.04745 15.0 15
  313.03522 10.0 10
//