MassBank Record: PR304280



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

ACCESSION: PR304280
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-0490000000-3df763615d932162c8f9 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 91.05269 30.0 30 92.05685 5.0 5 103.05659 8.0 8 105.06992 7.0 7 107.05128 7.0 7 111.04162 7.0 7 111.04768 6.0 6 115.04929 8.0 8 117.06557 5.0 5 117.07394 8.0 8 119.08403 16.0 16 121.06455 62.0 62 121.07107 15.0 15 122.07021 9.0 9 133.02567 6.0 6 133.06172 16.0 16 133.06918 11.0 11 135.03903 12.0 12 135.0757 24.0 24 135.0844 14.0 14 137.06152 19.0 19 142.0703 5.0 5 144.05812 6.0 6 145.06541 7.0 7 147.07431 38.0 38 147.08267 72.0 72 148.05586 10.0 10 148.07658 8.0 8 148.08374 22.0 22 149.05577 22.0 22 151.0788 8.0 8 152.05841 7.0 7 152.06783 13.0 13 153.06267 6.0 6 153.07208 19.0 19 159.07333 10.0 10 159.08641 17.0 17 163.0798 9.0 9 164.0686 6.0 6 164.07506 5.0 5 165.06136 6.0 6 165.07137 33.0 33 165.08031 11.0 11 166.07782 5.0 5 169.06871 5.0 5 170.06674 9.0 9 171.08142 5.0 5 177.09018 6.0 6 179.08138 6.0 6 181.06546 46.0 46 182.06541 6.0 6 182.07687 13.0 13 183.07028 6.0 6 183.08171 5.0 5 184.08583 7.0 7 185.10245 6.0 6 190.09225 9.0 9 195.07744 19.0 19 195.08629 24.0 24 196.08575 30.0 30 196.09526 10.0 10 197.0683 7.0 7 197.08961 14.0 14 197.10089 14.0 14 198.06412 9.0 9 208.08266 10.0 10 208.09465 12.0 12 209.06737 9.0 9 209.08348 5.0 5 209.09912 7.0 7 210.07303 7.0 7 211.09189 5.0 5 211.11162 11.0 11 212.08488 11.0 11 213.08646 28.0 28 213.10182 5.0 5 214.09656 6.0 6 223.07927 6.0 6 224.07596 33.0 33 224.089 33.0 33 225.07991 8.0 8 225.09193 28.0 28 225.1024 12.0 12 227.10469 13.0 13 238.08575 6.0 6 239.10191 58.0 58 239.11934 6.0 6 240.08298 7.0 7 240.09409 7.0 7 240.11688 41.0 41 241.07402 16.0 16 241.09236 18.0 18 255.09369 5.0 5 256.09894 18.0 18 256.11212 37.0 37 269.11127 8.0 8 270.12201 76.0 76 270.13354 58.0 58 271.13388 1000.0 999 //

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