MassBank Record: PR304276



 E-Resveratrol trimethyl ether; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR304276
RECORD_TITLE: E-Resveratrol trimethyl ether; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: E-Resveratrol trimethyl ether CH$COMPOUND_CLASS: Stilbenes CH$FORMULA: C17H18O3 CH$EXACT_MASS: 270.328 CH$SMILES: COC1=CC=C(\C=C\C2=CC(OC)=CC(OC)=C2)C=C1 CH$IUPAC: InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ CH$LINK: INCHIKEY GDHNBPHYVRHYCC-SNAWJCMRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.597816 AC$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$FOCUSED_ION: PRECURSOR_M/Z 271.1328709
PK$SPLASH: splash10-00di-0490000000-d102c8bdebb84cce2b34 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 79.05396 5.0 5 91.05515 47.0 47 92.05799 7.0 7 105.06983 15.0 15 107.05428 5.0 5 109.06127 7.0 7 111.04499 7.0 7 117.06672 5.0 5 117.07271 7.0 7 118.04279 7.0 7 120.0589 6.0 6 121.0654 52.0 52 122.07491 10.0 10 132.05667 8.0 8 133.02661 10.0 10 133.06526 13.0 13 135.04271 18.0 18 135.08142 49.0 49 137.06229 28.0 28 147.08086 109.0 109 148.08215 10.0 10 149.06117 10.0 10 151.04694 7.0 7 151.07712 21.0 21 152.05925 6.0 6 152.06548 16.0 16 153.07028 20.0 20 154.07686 21.0 21 159.08238 15.0 15 163.07637 23.0 23 164.05919 6.0 6 165.06827 38.0 38 165.08241 7.0 7 166.07138 18.0 18 166.07925 16.0 16 167.08597 9.0 9 171.08162 6.0 6 173.09866 13.0 13 177.07199 6.0 6 177.0874 7.0 7 178.07918 15.0 15 179.09018 8.0 8 181.05247 6.0 6 181.06491 34.0 34 181.07201 11.0 11 182.06891 14.0 14 182.07947 8.0 8 185.09537 5.0 5 193.06906 15.0 15 194.06755 7.0 7 195.07919 35.0 35 195.08995 6.0 6 196.08148 18.0 18 196.09215 23.0 23 197.09486 25.0 25 198.06175 8.0 8 199.07085 6.0 6 208.08641 7.0 7 209.05174 8.0 8 209.06303 17.0 17 209.09148 8.0 8 209.11118 9.0 9 210.05586 6.0 6 210.06978 8.0 8 210.10315 11.0 11 211.07573 6.0 6 211.1118 11.0 11 212.08224 12.0 12 213.08818 11.0 11 213.0986 9.0 9 223.07721 15.0 15 224.07785 16.0 16 224.08592 38.0 38 225.09006 41.0 41 226.09872 14.0 14 227.10182 10.0 10 227.11005 8.0 8 239.10742 80.0 80 240.10976 25.0 25 240.1207 28.0 28 241.07407 7.0 7 241.08766 24.0 24 241.09866 8.0 8 241.11127 11.0 11 241.1264 7.0 7 243.14366 9.0 9 255.10767 13.0 13 256.10571 27.0 27 257.10507 6.0 6 257.11923 6.0 6 269.12225 8.0 8 270.1105 9.0 9 270.1275 98.0 98 271.08578 8.0 8 271.13312 1000.0 999 271.18021 11.0 11 //

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