ACCESSION: MSBNK-RIKEN-PR306881
RECORD_TITLE: Myricetin-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$NAME: Myricetin-3-O-xyloside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₀H₁₈O₁₂
CH$EXACT_MASS: 450.352
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2
CH$LINK: INCHIKEY SBEOEJNITMVWLK-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 3.868267
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 449.07254954783

PK$SPLASH: splash10-014i-0198000000-13d9697386f84f76ce87
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  116.06771 5.0 5
  136.01877 7.0 7
  137.02345 24.0 24
  150.61745 7.0 7
  151.00087 75.0 75
  152.01088 13.0 13
  158.03964 6.0 6
  164.01599 8.0 8
  165.02133 6.0 6
  167.84332 5.0 5
  175.03046 7.0 7
  178.99622 49.0 49
  179.00832 11.0 11
  179.03703 5.0 5
  191.03951 7.0 7
  193.00899 8.0 8
  203.0354 9.0 9
  204.03633 10.0 10
  208.89691 6.0 6
  213.89442 6.0 6
  214.02592 34.0 34
  215.02359 5.0 5
  215.0341 10.0 10
  216.04784 13.0 13
  227.04147 11.0 11
  232.03392 7.0 7
  241.02318 5.0 5
  242.01584 37.0 37
  242.02295 24.0 24
  242.03793 5.0 5
  243.02049 31.0 31
  243.03439 12.0 12
  244.02969 15.0 15
  245.03793 5.0 5
  246.00717 5.0 5
  250.92735 5.0 5
  252.3217 7.0 7
  255.01663 6.0 6
  259.03287 30.0 30
  260.02206 15.0 15
  260.04108 9.0 9
  270.01569 91.0 91
  270.02557 34.0 34
  270.18726 5.0 5
  271.0246 500.0 500
  271.04636 5.0 5
  272.02649 96.0 96
  273.02988 5.0 5
  278.90939 6.0 6
  287.01251 99.0 99
  287.0242 207.0 207
  288.01721 42.0 42
  288.03735 19.0 19
  288.33749 8.0 8
  289.01868 12.0 12
  299.01419 5.0 5
  302.92642 5.0 5
  315.01358 13.0 13
  315.02676 6.0 6
  316.02222 1000.0 999
  316.2424 11.0 11
  317.0264 204.0 204
  318.02716 53.0 53
  330.02713 6.0 6
//