ACCESSION: MSBNK-RIKEN-PR306741
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$SPLASH: splash10-0uk9-0296000000-13fc0b180c8bacf636ee
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.0106 6.0 6
  109.02953 5.0 5
  121.02731 16.0 16
  135.00714 10.0 10
  136.017 5.0 5
  148.01649 10.0 10
  151.00291 205.0 205
  152.00244 21.0 21
  162.99948 25.0 25
  173.05653 8.0 8
  175.03546 6.0 6
  178.99706 92.0 92
  187.03497 7.0 7
  190.9865 6.0 6
  192.00414 8.0 8
  210.60147 6.0 6
  211.04149 10.0 10
  214.02547 17.0 17
  215.02721 10.0 10
  215.0415 6.0 6
  216.03751 11.0 11
  226.02856 16.0 16
  227.0322 29.0 29
  228.04451 6.0 6
  229.04427 6.0 6
  241.01331 17.0 17
  242.02142 31.0 31
  243.026 108.0 108
  244.02734 7.0 7
  244.03818 13.0 13
  245.04453 20.0 20
  254.02025 47.0 47
  255.02759 370.0 370
  256.03043 36.0 36
  256.03967 21.0 21
  257.03827 14.0 14
  270.0199 20.0 20
  271.02301 690.0 689
  272.02496 126.0 126
  273.03223 55.0 55
  274.04166 9.0 9
  283.02155 22.0 22
  284.02487 7.0 7
  298.01144 10.0 10
  299.00748 11.0 11
  299.02902 7.0 7
  300.02701 1000.0 999
  301.03061 265.0 265
  302.03851 35.0 35
  302.05035 12.0 12
//