ACCESSION: MSBNK-RIKEN-PR306841
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$SPLASH: splash10-01b9-0198000000-992d2921c50c466698e9
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  137.0179 13.0 13
  138.02495 5.0 5
  144.0596 7.0 7
  150.99951 26.0 26
  151.00926 13.0 13
  152.01028 30.0 30
  158.03322 5.0 5
  162.9967 6.0 6
  163.01132 11.0 11
  163.99568 8.0 8
  164.00978 23.0 23
  164.98283 6.0 6
  165.01562 13.0 13
  177.01498 9.0 9
  178.99741 92.0 92
  186.03009 6.0 6
  189.01538 6.0 6
  189.99474 7.0 7
  190.9966 8.0 8
  201.96439 5.0 5
  203.03355 8.0 8
  214.02368 59.0 59
  215.03154 5.0 5
  216.03238 9.0 9
  223.18112 6.0 6
  227.02902 6.0 6
  227.04497 7.0 7
  232.04819 5.0 5
  242.02097 38.0 38
  242.03082 20.0 20
  243.02759 42.0 42
  244.03589 7.0 7
  246.04671 6.0 6
  259.02866 33.0 33
  260.01733 10.0 10
  261.03778 9.0 9
  270.01743 188.0 188
  271.02283 568.0 567
  271.04742 12.0 12
  271.18854 5.0 5
  272.00015 5.0 5
  272.0134 15.0 15
  272.02777 45.0 45
  273.01312 5.0 5
  273.0293 15.0 15
  280.93338 7.0 7
  287.01901 252.0 252
  288.01776 44.0 44
  288.03275 13.0 13
  316.02048 1000.0 999
  316.09338 6.0 6
  317.02734 298.0 298
  318.02206 18.0 18
  318.03445 12.0 12
//