ACCESSION: MSBNK-RIKEN-PR303139
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$SMILES: O[C@@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O
CH$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/t11-,15+,17-,20+/m1/s1
CH$LINK: INCHIKEY SBEOEJNITMVWLK-CFSKSFDZSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.8971
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 451.0871025

PK$SPLASH: splash10-014i-0009200000-509f128182a521ab5ac2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  54.98468 13.0 13
  115.03947 17.0 17
  293.09283 16.0 16
  318.91861 24.0 24
  319.0163 16.0 16
  319.043 1000.0 999
  319.06418 71.0 71
  319.98856 12.0 12
  320.03207 58.0 58
  320.05026 88.0 88
  321.03214 23.0 23
  397.03366 27.0 27
  410.99374 17.0 17
  412.94199 15.0 15
  413.94452 17.0 17
  451.07211 169.0 169
  451.09845 157.0 157
  451.10892 63.0 63
//