ACCESSION: MSBNK-RIKEN-PR306871
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$SPLASH: splash10-014j-0059400000-68697e91b75577af31cf
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  149.99675 5.0 5
  151.00252 6.0 6
  152.00595 8.0 8
  159.04028 6.0 6
  175.93246 6.0 6
  177.97783 6.0 6
  178.02162 6.0 6
  178.99536 20.0 20
  179.00381 43.0 43
  180.00174 6.0 6
  181.01303 12.0 12
  186.69817 8.0 8
  193.0125 6.0 6
  200.29201 5.0 5
  204.02982 7.0 7
  206.02698 8.0 8
  208.02805 8.0 8
  214.02325 26.0 26
  214.03198 17.0 17
  229.05357 8.0 8
  232.04308 7.0 7
  237.04666 6.0 6
  242.00703 19.0 19
  242.02318 67.0 67
  243.02995 9.0 9
  243.03883 13.0 13
  243.05461 9.0 9
  251.15533 9.0 9
  259.02527 29.0 29
  260.02634 16.0 16
  270.01471 54.0 54
  270.02652 15.0 15
  270.99988 7.0 7
  271.01944 143.0 143
  271.03296 76.0 76
  271.04135 32.0 32
  272.02194 26.0 26
  272.03177 50.0 50
  272.13934 7.0 7
  273.03983 8.0 8
  279.98361 5.0 5
  287.01999 143.0 143
  287.03909 7.0 7
  288.01306 21.0 21
  288.03119 9.0 9
  289.04224 5.0 5
  315.0069 20.0 20
  315.51001 5.0 5
  315.93671 10.0 10
  316.02228 1000.0 999
  316.19418 5.0 5
  317.02829 291.0 291
  317.05316 9.0 9
  318.02536 81.0 81
  319.03525 6.0 6
  448.07983 10.0 10
  449.0705 712.0 711
//