ACCESSION: MSBNK-RIKEN-PR304185
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$SPLASH: splash10-004i-0390000000-ad55791d37249fefae29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  91.05441 23.0 23
  95.04662 7.0 7
  107.04913 67.0 67
  108.0516 6.0 6
  111.04211 16.0 16
  119.04876 107.0 107
  120.05192 16.0 16
  135.04401 305.0 305
  136.03839 9.0 9
  136.04764 32.0 32
  136.056 7.0 7
  145.06731 8.0 8
  165.07063 15.0 15
  183.07904 30.0 30
  187.07321 10.0 10
  193.06181 21.0 21
  201.08952 13.0 13
  211.07469 79.0 79
  212.07713 12.0 12
  227.07233 5.0 5
  228.07693 81.0 81
  229.043 6.0 6
  229.08617 1000.0 999
  230.08936 194.0 194
  231.09157 21.0 21
  253.08907 10.0 10
  271.07391 6.0 6
  271.09628 138.0 138
  272.10089 37.0 37
//