ACCESSION: MSBNK-RIKEN-PR302030
RECORD_TITLE: Myricetin; 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$NAME: Myricetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.237
CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-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 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 4.672667
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 319.0448437

PK$SPLASH: splash10-014i-0339000000-2fa7f0c5b7f28576ec6c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  68.99697 24.0 24
  81.03521 8.0 8
  109.02982 26.0 26
  111.00645 15.0 15
  111.04972 6.0 6
  125.01394 9.0 9
  131.0435 6.0 6
  133.06546 7.0 7
  137.02196 8.0 8
  137.03027 9.0 9
  153.01576 85.0 85
  153.02353 52.0 52
  154.02504 11.0 11
  155.01282 7.0 7
  161.05959 6.0 6
  162.82996 6.0 6
  164.00536 7.0 7
  164.05254 7.0 7
  165.01611 65.0 65
  166.0238 8.0 8
  167.02731 6.0 6
  175.04048 7.0 7
  186.03632 6.0 6
  189.05327 21.0 21
  190.06189 12.0 12
  191.04228 5.0 5
  194.97585 10.0 10
  195.02397 5.0 5
  199.01608 11.0 11
  200.0435 6.0 6
  201.05183 6.0 6
  203.03268 5.0 5
  205.01117 6.0 6
  207.04126 5.0 5
  208.03204 15.0 15
  216.04288 9.0 9
  217.04015 16.0 16
  217.05244 51.0 51
  221.0219 5.0 5
  222.21738 6.0 6
  227.02162 6.0 6
  227.032 9.0 9
  229.03865 9.0 9
  231.05492 7.0 7
  231.31804 9.0 9
  232.0294 12.0 12
  232.04292 9.0 9
  234.668 7.0 7
  245.04237 38.0 38
  245.05394 14.0 14
  246.03329 5.0 5
  246.0528 19.0 19
  246.05887 8.0 8
  250.3125 6.0 6
  273.0271 11.0 11
  273.0368 46.0 46
  275.99316 6.0 6
  290.03751 13.0 13
  301.03333 6.0 6
  301.93823 12.0 12
  318.9838 6.0 6
  319.00372 22.0 22
  319.04602 1000.0 999
  319.07138 22.0 22
//