ACCESSION: MSBNK-RIKEN-PR306851
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$SPLASH: splash10-014j-0159600000-03644ea3b75a897bc3fb
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  100.79094 5.0 5
  136.5032 5.0 5
  137.02162 14.0 14
  144.05949 8.0 8
  151.00104 17.0 17
  151.00758 7.0 7
  153.04715 6.0 6
  163.0038 6.0 6
  164.00986 20.0 20
  172.04695 5.0 5
  176.04907 7.0 7
  178.9915 25.0 25
  178.99924 15.0 15
  179.05275 9.0 9
  182.03687 7.0 7
  188.0464 6.0 6
  192.00652 5.0 5
  193.00359 5.0 5
  198.02637 7.0 7
  204.0329 5.0 5
  207.03033 6.0 6
  211.03206 6.0 6
  214.02525 37.0 37
  215.03632 6.0 6
  219.02415 6.0 6
  227.03078 12.0 12
  231.02463 8.0 8
  231.03427 6.0 6
  232.04121 11.0 11
  242.02562 29.0 29
  243.02913 27.0 27
  259.02353 53.0 53
  260.03253 17.0 17
  270.00769 19.0 19
  270.01712 15.0 15
  270.02979 7.0 7
  271.02252 257.0 257
  272.0239 40.0 40
  272.04324 5.0 5
  273.0336 7.0 7
  287.01572 184.0 184
  287.03827 7.0 7
  287.85443 5.0 5
  288.02267 32.0 32
  289.25558 8.0 8
  316.021 1000.0 999
  317.02454 227.0 227
  318.01587 13.0 13
  318.02725 45.0 45
  319.02905 15.0 15
  327.00095 6.0 6
  329.01324 5.0 5
  381.01407 5.0 5
  448.0611 6.0 6
  449.07095 896.0 895
//