ACCESSION: MSBNK-RIKEN-PR304181
RECORD_TITLE: Triacetyl resveratrol; 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$NAME: Triacetyl resveratrol
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₂₀H₁₈O₆
CH$EXACT_MASS: 354.358
CH$SMILES: CC(=O)OC1=CC=C(\C=C\C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1
CH$IUPAC: InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+
CH$LINK: INCHIKEY PDAYUJSOJIMKIS-SNAWJCMRSA-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 8.4558
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 355.1176148

PK$SPLASH: splash10-00di-0193000000-4ca43911be09d56c8670
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  91.05489 10.0 10
  107.04979 67.0 67
  111.04319 11.0 11
  112.04756 5.0 5
  119.04938 47.0 47
  121.02762 11.0 11
  135.03212 6.0 6
  135.04466 160.0 160
  136.04427 10.0 10
  136.05219 10.0 10
  145.06543 11.0 11
  165.06567 14.0 14
  166.07906 6.0 6
  183.07764 31.0 31
  193.06645 8.0 8
  211.07643 32.0 32
  212.08524 7.0 7
  228.06825 8.0 8
  228.07808 29.0 29
  229.08604 551.0 550
  230.09 74.0 74
  231.09508 16.0 16
  270.07819 6.0 6
  270.08783 14.0 14
  271.09647 1000.0 999
  271.1427 6.0 6
  272.10184 201.0 201
  273.10245 31.0 31
  312.09836 28.0 28
  313.10629 487.0 487
  314.11011 111.0 111
  315.11768 13.0 13
  355.11771 65.0 65
//