ACCESSION: MSBNK-RIKEN-PR306607
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$SPLASH: splash10-0udi-0916000000-8ca724d6ca3485c09fe0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  107.00912 29.0 29
  107.02063 12.0 12
  108.01684 11.0 11
  121.02898 89.0 89
  124.01044 12.0 12
  125.02572 13.0 13
  149.02402 13.0 13
  151.0024 1000.0 999
  151.0174 17.0 17
  152.00406 75.0 75
  153.00246 11.0 11
  162.99765 11.0 11
  175.03966 15.0 15
  178.58311 12.0 12
  178.9986 400.0 400
  179.99763 43.0 43
  180.00871 17.0 17
  180.80077 11.0 11
  189.06271 16.0 16
  192.00574 35.0 35
  205.04666 13.0 13
  212.03481 15.0 15
  215.0298 17.0 17
  227.03517 12.0 12
  229.04218 14.0 14
  229.04845 24.0 24
  230.04985 12.0 12
  230.06187 24.0 24
  231.05884 12.0 12
  233.03653 11.0 11
  245.04376 32.0 32
  255.02498 18.0 18
  256.02988 11.0 11
  271.02533 25.0 25
  272.31339 13.0 13
  273.03729 105.0 105
  274.05084 13.0 13
  299.01764 36.0 36
  300.02188 379.0 379
  301.03299 867.0 866
  302.03967 163.0 163
  302.06189 12.0 12
//