MassBank Record: MSBNK-RIKEN-PR310417
ACCESSION: MSBNK-RIKEN-PR310417
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: Annotation level-1
CH$NAME: Triacetyl resveratrol
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C20H18O6
CH$EXACT_MASS: 354.358
CH$SMILES: CC(=O)OC1=CC=C(C=CC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1
CH$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
CH$LINK: INCHIKEY
PDAYUJSOJIMKIS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.46
AC$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$FOCUSED_ION: PRECURSOR_M/Z 355.11761
PK$SPLASH: splash10-00di-0293000000-24e428e24035f55c715a
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
77.0388 22.0 1
90.264 19.0 1
91.04041 24.0 1
91.05489 171.0 10
94.04532 23.0 1
95.04813 17.0 1
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106.74044 22.0 1
106.83147 17.0 1
107.04979 1129.0 67
108.05586 18.0 1
109.02752 20.0 1
111.04319 180.0 11
112.04756 90.0 5
112.05597 18.0 1
117.06512 17.0 1
119.03204 28.0 2
119.04938 791.0 47
119.06191 33.0 2
120.05489 51.0 3
120.07094 22.0 1
121.02762 184.0 11
121.06239 35.0 2
123.04549 46.0 3
131.05389 23.0 1
131.08226 35.0 2
133.06226 17.0 1
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135.03212 100.0 6
135.04466 2704.0 160
136.04427 174.0 10
136.05219 165.0 10
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141.05563 20.0 1
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141.07486 20.0 1
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148.02739 20.0 1
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271.1427 104.0 6
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272.2056 21.0 1
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355.11771 1095.0 65
//