ACCESSION: MSBNK-RIKEN-PR306561
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$SPLASH: splash10-0udi-0915000000-8852ffc9ea5d00c7a507
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.02024 14.0 14
  83.01182 16.0 16
  107.00526 17.0 17
  107.01576 59.0 59
  108.0143 14.0 14
  108.03212 14.0 14
  121.02969 39.0 39
  121.97327 14.0 14
  122.03187 20.0 20
  125.02209 18.0 18
  149.02573 10.0 10
  151.00185 1000.0 999
  152.00766 101.0 101
  153.01616 16.0 16
  159.03879 18.0 18
  163.00778 11.0 11
  164.00717 14.0 14
  174.99924 28.0 28
  175.0901 12.0 12
  178.99669 542.0 541
  179.99854 28.0 28
  181.00584 13.0 13
  186.03766 14.0 14
  186.05594 14.0 14
  187.03915 20.0 20
  192.00066 24.0 24
  193.01315 13.0 13
  200.16623 13.0 13
  201.05426 14.0 14
  203.03101 18.0 18
  204.03267 10.0 10
  228.04344 13.0 13
  229.05074 30.0 30
  231.03033 14.0 14
  243.02391 12.0 12
  247.05133 13.0 13
  251.01604 16.0 16
  254.02132 12.0 12
  255.02304 16.0 16
  273.02991 72.0 72
  273.04126 32.0 32
  283.0177 12.0 12
  284.0285 17.0 17
  299.0134 10.0 10
  300.02271 418.0 418
  301.03305 824.0 823
  302.03659 91.0 91
  303.03885 24.0 24
//