ACCESSION: MSBNK-RIKEN-PR304195
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$SPLASH: splash10-0a4i-1900000000-056a9ed54762cf19ed80
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  77.03438 11.0 11
  77.03809 31.0 31
  77.04477 8.0 8
  79.0513 8.0 8
  79.05581 18.0 18
  80.98869 8.0 8
  83.05546 6.0 6
  90.99656 6.0 6
  91.05118 110.0 110
  91.05546 230.0 230
  92.05991 20.0 20
  93.03134 17.0 17
  93.06544 8.0 8
  95.04684 10.0 10
  103.05392 13.0 13
  107.02596 18.0 18
  107.03149 5.0 5
  107.04922 1000.0 999
  108.05119 55.0 55
  109.02618 11.0 11
  110.03184 9.0 9
  110.03905 7.0 7
  111.04354 20.0 20
  115.05422 33.0 33
  117.07076 5.0 5
  119.03168 5.0 5
  119.04885 127.0 127
  120.056 134.0 134
  121.02708 36.0 36
  121.05996 18.0 18
  122.02749 6.0 6
  123.04345 38.0 38
  124.04532 7.0 7
  127.05222 26.0 26
  128.06374 15.0 15
  129.06934 22.0 22
  131.04779 6.0 6
  132.0587 7.0 7
  133.03369 6.0 6
  134.03333 6.0 6
  135.04243 185.0 185
  136.0508 113.0 113
  139.05589 7.0 7
  141.06651 43.0 43
  141.07234 33.0 33
  142.0759 6.0 6
  144.05141 6.0 6
  144.05988 12.0 12
  145.06825 17.0 17
  146.06509 7.0 7
  150.36967 6.0 6
  151.05127 7.0 7
  152.06104 18.0 18
  153.06934 68.0 68
  153.07877 9.0 9
  154.0687 13.0 13
  154.07425 34.0 34
  155.0815 68.0 68
  155.09059 22.0 22
  156.08127 6.0 6
  157.06244 31.0 31
  158.07367 11.0 11
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  165.04373 14.0 14
  165.06918 324.0 324
  166.05203 12.0 12
  166.0726 73.0 73
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  181.0652 53.0 53
  182.06851 7.0 7
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  183.0903 11.0 11
  184.07811 7.0 7
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  186.07233 10.0 10
  193.05362 6.0 6
  193.06781 29.0 29
  194.07254 16.0 16
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  225.08589 5.0 5
  227.06578 15.0 15
  228.06995 9.0 9
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  229.08772 15.0 15
  261.41342 6.0 6
//