ACCESSION: MSBNK-RIKEN-PR306796
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$SPLASH: splash10-0uk9-0296000000-d3ac85ca5b42b2e29268
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  107.01079 19.0 19
  108.01713 8.0 8
  108.02559 8.0 8
  109.02895 5.0 5
  120.85627 7.0 7
  121.02624 29.0 29
  147.00523 6.0 6
  148.01736 8.0 8
  149.02692 6.0 6
  151.00174 176.0 176
  152.00699 18.0 18
  159.04036 6.0 6
  160.04698 5.0 5
  163.00148 50.0 50
  164.00974 11.0 11
  171.04842 5.0 5
  175.03743 8.0 8
  178.9964 69.0 69
  183.04025 14.0 14
  186.0295 6.0 6
  188.00861 5.0 5
  192.88187 6.0 6
  193.29443 5.0 5
  195.58188 7.0 7
  199.03703 12.0 12
  201.0545 9.0 9
  211.03397 11.0 11
  211.04326 17.0 17
  216.03415 5.0 5
  226.01804 8.0 8
  226.02782 18.0 18
  227.02048 6.0 6
  227.03638 31.0 31
  228.03807 21.0 21
  228.04655 5.0 5
  229.04987 15.0 15
  239.03117 6.0 6
  242.01459 22.0 22
  242.02271 37.0 37
  243.02768 111.0 111
  244.03015 13.0 13
  245.04077 43.0 43
  251.47133 6.0 6
  254.0183 57.0 57
  255.02679 336.0 336
  256.03146 62.0 62
  257.03894 19.0 19
  269.04892 6.0 6
  270.0141 23.0 23
  271.0224 776.0 775
  272.02603 130.0 130
  272.04813 7.0 7
  273.02258 11.0 11
  273.04236 31.0 31
  274.04071 8.0 8
  283.01761 15.0 15
  283.03101 8.0 8
  299.01385 28.0 28
  299.9512 7.0 7
  300.02582 1000.0 999
  301.03183 397.0 397
  302.03363 66.0 66
  303.0332 6.0 6
  303.04501 7.0 7
//