ACCESSION: MSBNK-RIKEN-PR306591
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$SPLASH: splash10-0udi-1910000000-9bd50a65aba69797e630
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  63.01881 35.0 35
  63.02549 85.0 85
  65.00658 33.0 33
  65.0124 23.0 23
  83.01118 23.0 23
  83.01991 46.0 46
  93.03198 24.0 24
  93.0397 27.0 27
  107.0121 419.0 419
  120.01206 35.0 35
  120.01854 27.0 27
  121.02493 67.0 67
  121.02949 185.0 185
  125.01347 30.0 30
  125.02322 24.0 24
  132.02426 30.0 30
  135.00224 27.0 27
  135.01251 31.0 31
  143.05309 23.0 23
  149.01688 31.0 31
  149.02441 51.0 51
  149.05455 38.0 38
  151.00214 1000.0 999
  152.0009 29.0 29
  152.01082 23.0 23
  155.05298 58.0 58
  158.03606 52.0 52
  162.99927 23.0 23
  163.00851 55.0 55
  175.03285 111.0 111
  178.99483 24.0 24
  179.99928 25.0 25
  183.04311 23.0 23
  187.04082 21.0 21
  192.00301 65.0 65
  193.01439 39.0 39
  194.02255 42.0 42
  200.03946 35.0 35
  202.8799 40.0 40
  214.01855 31.0 31
  227.03296 32.0 32
  243.03479 74.0 74
  244.02412 24.0 24
  255.03534 29.0 29
  271.01498 48.0 48
  271.02972 38.0 38
//