ACCESSION: MSBNK-RIKEN-PR306431
RECORD_TITLE: Quercetin-3-O-galactoside; 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$NAME: Quercetin-3-O-galactoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.986217
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$SPLASH: splash10-0udi-0149400000-1049890beb2eedbafdf5
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  108.02238 10.0 10
  109.02721 9.0 9
  123.03834 8.0 8
  148.01421 13.0 13
  151.00237 124.0 124
  152.0183 6.0 6
  162.9968 8.0 8
  163.00697 9.0 9
  164.00768 9.0 9
  170.03197 5.0 5
  175.02817 6.0 6
  178.99835 35.0 35
  211.04921 6.0 6
  216.03871 13.0 13
  226.02585 9.0 9
  227.04074 13.0 13
  228.03935 11.0 11
  229.03886 6.0 6
  241.01436 7.0 7
  242.02165 12.0 12
  243.03032 58.0 58
  244.03601 12.0 12
  245.04559 18.0 18
  249.09439 5.0 5
  254.0184 28.0 28
  255.02821 155.0 155
  256.02939 33.0 33
  266.01697 6.0 6
  270.01202 11.0 11
  270.02527 8.0 8
  271.02567 424.0 424
  272.02673 82.0 82
  272.11069 7.0 7
  273.03372 15.0 15
  285.03241 6.0 6
  299.00497 31.0 31
  299.02499 33.0 33
  300.02798 1000.0 999
  301.0332 696.0 695
  301.05969 7.0 7
  302.03479 125.0 125
  303.0484 17.0 17
  303.5741 5.0 5
  343.04523 9.0 9
  461.05829 7.0 7
  461.08008 31.0 31
  462.07144 25.0 25
  462.08682 11.0 11
  462.1058 6.0 6
  463.08737 911.0 910
//