ACCESSION: MSBNK-RIKEN-PR306782
RECORD_TITLE: Quercetin-3-O-xyloside; 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$NAME: Quercetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₀H₁₈O₁₁
CH$EXACT_MASS: 434.353
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
CH$LINK: INCHIKEY PZZRDJXEMZMZFD-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 4.164767
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 433.07763494783

PK$SPLASH: splash10-0udi-0059400000-7af0ac0a2c5260e8bbe1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  54.38406 6.0 6
  74.26461 5.0 5
  147.0096 7.0 7
  147.0388 5.0 5
  150.99658 33.0 33
  151.00395 46.0 46
  151.99939 9.0 9
  163.00322 13.0 13
  178.99727 69.0 69
  179.99625 10.0 10
  180.54842 6.0 6
  183.04472 10.0 10
  187.03363 7.0 7
  199.03935 12.0 12
  201.02086 7.0 7
  211.032 7.0 7
  211.04652 5.0 5
  226.02225 20.0 20
  227.02191 5.0 5
  227.03291 17.0 17
  227.04079 5.0 5
  228.03818 16.0 16
  229.05344 9.0 9
  230.89679 8.0 8
  241.00443 9.0 9
  241.01671 16.0 16
  242.01892 32.0 32
  243.02956 79.0 79
  244.02728 7.0 7
  244.03957 12.0 12
  244.55197 6.0 6
  246.04657 8.0 8
  246.34186 10.0 10
  254.02106 34.0 34
  255.02954 252.0 252
  256.02316 11.0 11
  256.03516 23.0 23
  257.03152 12.0 12
  271.02411 512.0 511
  271.24155 5.0 5
  272.02795 101.0 101
  273.02667 22.0 22
  273.03775 22.0 22
  283.02881 9.0 9
  298.00635 7.0 7
  299.01758 45.0 45
  300.02594 1000.0 999
  301.03235 914.0 913
  302.03473 123.0 123
  302.05206 8.0 8
  303.04147 16.0 16
  337.10486 6.0 6
  431.07364 9.0 9
  432.05023 26.0 26
  432.06845 26.0 26
  433.07697 998.0 997
//