ACCESSION: MSBNK-RIKEN-PR306755
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$SPLASH: splash10-0udi-0059400000-5d6f6d12c96620f616ca
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  107.01186 8.0 8
  109.02724 15.0 15
  148.01205 10.0 10
  151.00366 74.0 74
  162.99916 27.0 27
  164.0085 10.0 10
  167.32198 10.0 10
  171.04314 5.0 5
  178.99606 25.0 25
  179.99484 6.0 6
  185.02649 5.0 5
  193.00879 10.0 10
  199.04112 10.0 10
  200.03461 8.0 8
  201.0583 8.0 8
  211.03725 7.0 7
  215.0388 8.0 8
  226.01901 7.0 7
  227.03148 17.0 17
  227.04546 13.0 13
  228.02989 7.0 7
  228.0392 7.0 7
  239.03275 9.0 9
  241.01076 28.0 28
  242.02487 21.0 21
  243.02916 89.0 89
  243.39323 6.0 6
  244.03307 22.0 22
  245.04466 8.0 8
  254.00734 5.0 5
  254.02403 12.0 12
  255.02818 159.0 159
  256.03363 58.0 58
  270.00024 13.0 13
  270.01236 19.0 19
  271.02493 515.0 514
  272.02478 38.0 38
  273.03448 16.0 16
  283.01822 10.0 10
  283.0318 16.0 16
  298.00995 13.0 13
  298.02234 7.0 7
  298.04187 5.0 5
  299.00818 16.0 16
  299.02121 37.0 37
  300.0267 1000.0 999
  301.03314 807.0 806
  302.03531 129.0 129
  303.03769 12.0 12
  303.06265 6.0 6
  431.05984 27.0 27
  432.06473 70.0 70
  433.07648 903.0 902
  433.11716 6.0 6
//