ACCESSION: MSBNK-RIKEN-PR306727
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$SPLASH: splash10-0udi-0159400000-bbdbf69f489f3792e86b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  121.02769 12.0 12
  151.00174 68.0 68
  152.0079 9.0 9
  158.07169 7.0 7
  159.03926 6.0 6
  163.00172 19.0 19
  164.01782 12.0 12
  171.04716 6.0 6
  178.99725 67.0 67
  183.04323 8.0 8
  187.03358 8.0 8
  189.40854 6.0 6
  191.99648 6.0 6
  199.03488 15.0 15
  203.03662 8.0 8
  211.03746 16.0 16
  214.02753 7.0 7
  226.02872 19.0 19
  227.035 6.0 6
  229.04495 6.0 6
  241.02097 8.0 8
  242.02313 17.0 17
  243.01828 26.0 26
  243.02904 39.0 39
  244.02383 11.0 11
  245.04851 8.0 8
  254.01772 13.0 13
  255.02968 174.0 174
  256.03299 48.0 48
  257.03592 5.0 5
  266.03058 9.0 9
  270.01617 25.0 25
  271.02313 420.0 420
  272.02789 58.0 58
  272.04077 29.0 29
  273.49203 6.0 6
  274.03683 9.0 9
  283.017 13.0 13
  283.02826 9.0 9
  298.00839 11.0 11
  298.01889 9.0 9
  299.0148 33.0 33
  300.02664 1000.0 999
  301.0329 690.0 689
  302.02573 15.0 15
  302.04361 97.0 97
  303.0282 9.0 9
  303.04419 34.0 34
  343.04419 9.0 9
  404.06198 6.0 6
  431.05762 38.0 38
  432.05252 14.0 14
  432.06689 54.0 54
  433.07669 746.0 745
//