MassBank Record: PR304284



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

ACCESSION: PR304284
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-d882225bd89d35f2371f PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 91.05392 60.0 60 92.05706 6.0 6 103.05519 15.0 15 105.06722 14.0 14 105.07285 5.0 5 107.04488 9.0 9 107.05119 8.0 8 111.0425 27.0 27 115.05474 8.0 8 117.07009 8.0 8 119.08549 12.0 12 121.06434 60.0 60 132.05954 9.0 9 133.06218 11.0 11 134.06738 6.0 6 135.04024 9.0 9 135.07843 43.0 43 136.09048 6.0 6 137.05748 13.0 13 147.06758 7.0 7 147.08107 79.0 79 148.04933 13.0 13 148.08244 16.0 16 149.05872 11.0 11 151.07742 15.0 15 152.05675 11.0 11 152.06757 5.0 5 153.06378 6.0 6 153.06929 10.0 10 153.07642 9.0 9 159.08046 22.0 22 162.06573 6.0 6 163.07321 14.0 14 165.07053 30.0 30 165.09061 6.0 6 166.07668 9.0 9 170.06892 9.0 9 171.07841 7.0 7 171.0867 10.0 10 173.09125 5.0 5 175.0748 5.0 5 177.06905 10.0 10 177.09209 13.0 13 178.07208 9.0 9 178.08394 12.0 12 179.08493 7.0 7 180.06622 5.0 5 181.05576 6.0 6 181.06694 30.0 30 182.0645 6.0 6 182.07605 21.0 21 183.07155 7.0 7 185.09418 5.0 5 193.06705 14.0 14 194.0733 16.0 16 195.07704 9.0 9 195.08575 8.0 8 196.08723 20.0 20 196.09518 6.0 6 197.05849 9.0 9 197.09491 21.0 21 198.05826 5.0 5 199.07216 8.0 8 208.08221 15.0 15 209.05643 12.0 12 209.09366 11.0 11 210.06721 11.0 11 210.10356 8.0 8 211.07431 8.0 8 212.08534 7.0 7 213.09059 46.0 46 224.06108 5.0 5 224.08583 54.0 54 225.09029 43.0 43 226.09665 9.0 9 227.10616 15.0 15 239.10707 69.0 69 240.07797 8.0 8 240.10793 23.0 23 240.11844 19.0 19 241.08754 25.0 25 241.11862 19.0 19 255.09979 5.0 5 256.11218 27.0 27 269.11261 11.0 11 270.12601 99.0 99 271.09818 8.0 8 271.1337 1000.0 999 271.18271 11.0 11 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)