MassBank Record: PR304282



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

ACCESSION: PR304282
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: splash10-024l-0950000000-9ae6c6903ec742b557b0 PK$NUM_PEAK: 303 PK$PEAK: m/z int. rel.int. 55.01762 10.0 10 77.03571 47.0 47 77.04198 49.0 49 79.04948 8.0 8 79.05553 27.0 27 80.2401 9.0 9 91.04525 51.0 51 91.05408 486.0 486 91.20187 8.0 8 92.05434 53.0 53 92.06065 33.0 33 93.06693 11.0 11 95.04844 11.0 11 95.08887 9.0 9 99.04367 9.0 9 102.04929 14.0 14 103.05504 100.0 100 103.06286 9.0 9 104.05547 26.0 26 105.03356 9.0 9 105.06947 165.0 165 105.07491 100.0 100 106.02581 9.0 9 106.03379 12.0 12 106.04367 17.0 17 106.07455 29.0 29 107.0434 59.0 59 107.04966 33.0 33 107.05598 9.0 9 107.08787 10.0 10 108.047 8.0 8 108.05777 8.0 8 109.05762 9.0 9 109.06582 15.0 15 111.03948 22.0 22 111.04588 17.0 17 113.42336 8.0 8 115.02433 10.0 10 115.04622 19.0 19 115.05568 106.0 106 115.61534 10.0 10 116.05507 18.0 18 117.06348 38.0 38 117.07121 98.0 98 118.04096 28.0 28 118.78698 16.0 16 119.04972 61.0 61 119.07331 8.0 8 119.08901 18.0 18 119.20896 9.0 9 120.01366 17.0 17 120.05283 41.0 41 121.05078 33.0 33 121.0647 594.0 593 122.06931 48.0 48 123.06441 9.0 9 123.0722 11.0 11 123.83331 9.0 9 124.05006 15.0 15 124.09323 8.0 8 128.05589 26.0 26 129.07689 27.0 27 131.00388 17.0 17 131.04504 26.0 26 131.05045 36.0 36 131.08107 9.0 9 132.04681 9.0 9 132.05759 76.0 76 133.02682 8.0 8 133.04105 11.0 11 133.04814 11.0 11 133.0634 122.0 122 134.03099 31.0 31 134.04068 9.0 9 134.065 18.0 18 134.07574 51.0 51 135.04073 126.0 126 135.08116 309.0 309 136.04358 10.0 10 136.08202 22.0 22 137.06006 125.0 125 137.06682 37.0 37 138.05576 11.0 11 138.06166 26.0 26 138.06851 19.0 19 141.06538 10.0 10 141.07133 13.0 13 141.07996 19.0 19 142.07828 13.0 13 144.05516 106.0 106 145.04355 20.0 20 145.06201 10.0 10 145.07063 9.0 9 146.05692 9.0 9 146.06833 36.0 36 146.07768 18.0 18 147.0748 39.0 39 147.08063 98.0 98 147.10233 12.0 12 148.04573 44.0 44 148.05347 102.0 102 148.06458 10.0 10 148.08922 46.0 46 149.02293 9.0 9 149.05225 30.0 30 149.06635 18.0 18 149.08994 16.0 16 150.06462 26.0 26 150.07138 18.0 18 151.06831 19.0 19 151.07863 43.0 43 152.05911 35.0 35 152.0659 42.0 42 152.07991 23.0 23 153.06131 42.0 42 153.07068 178.0 178 154.07332 77.0 77 155.04443 8.0 8 155.07268 8.0 8 155.08501 53.0 53 156.05707 9.0 9 157.00235 21.0 21 157.06447 10.0 10 157.09665 9.0 9 158.06976 36.0 36 158.08205 12.0 12 159.07588 8.0 8 159.08894 9.0 9 160.04945 9.0 9 160.07893 12.0 12 161.05626 12.0 12 162.06734 13.0 13 163.07854 13.0 13 164.05971 19.0 19 164.06958 11.0 11 164.93819 10.0 10 165.00801 9.0 9 165.05406 18.0 18 165.07024 377.0 377 165.09019 9.0 9 166.07266 81.0 81 166.08362 50.0 50 167.07195 16.0 16 167.08257 76.0 76 167.09023 50.0 50 167.1001 7.0 7 168.05814 18.0 18 168.08997 39.0 39 169.05415 12.0 12 169.0636 10.0 10 169.07671 11.0 11 169.08899 16.0 16 169.10356 14.0 14 170.06206 41.0 41 170.07018 21.0 21 170.08008 32.0 32 171.07835 55.0 55 172.08807 18.0 18 172.09486 9.0 9 173.09439 9.0 9 176.0713 12.0 12 177.07094 59.0 59 177.08574 12.0 12 178.07222 44.0 44 178.07794 124.0 124 179.08054 39.0 39 179.08714 93.0 93 180.04942 8.0 8 180.05809 10.0 10 180.0787 12.0 12 180.09399 42.0 42 181.0407 9.0 9 181.05823 154.0 154 181.06499 438.0 438 181.10054 9.0 9 182.05396 9.0 9 182.0657 111.0 111 182.07396 168.0 168 183.04794 14.0 14 183.07021 25.0 25 183.08517 38.0 38 183.09575 11.0 11 184.04951 14.0 14 184.08487 17.0 17 184.09427 26.0 26 185.0813 10.0 10 185.09326 81.0 81 186.10587 9.0 9 187.11 11.0 11 188.08327 10.0 10 189.08496 28.0 28 189.09381 9.0 9 191.10202 12.0 12 191.37531 8.0 8 192.03909 9.0 9 192.05537 8.0 8 193.065 80.0 80 193.07587 17.0 17 194.07059 207.0 207 194.84979 11.0 11 194.98447 10.0 10 195.05591 13.0 13 195.0777 308.0 308 195.83894 9.0 9 196.06619 34.0 34 196.08914 307.0 307 196.90634 10.0 10 197.0463 15.0 15 197.05887 73.0 73 197.06825 34.0 34 197.09409 352.0 352 198.05994 77.0 77 198.07088 61.0 61 198.09908 62.0 62 198.42563 8.0 8 199.07103 9.0 9 199.08049 33.0 33 199.11044 21.0 21 199.74437 17.0 17 200.07774 10.0 10 200.11835 10.0 10 201.09863 9.0 9 205.07181 11.0 11 207.07826 29.0 29 207.08867 27.0 27 208.05174 9.0 9 208.07312 25.0 25 208.08586 109.0 109 208.09981 20.0 20 209.02762 10.0 10 209.06032 256.0 256 209.09743 107.0 107 209.10995 14.0 14 209.40787 16.0 16 210.0677 118.0 118 210.10506 71.0 71 211.07085 95.0 95 211.27541 8.0 8 211.33098 13.0 13 212.06784 35.0 35 212.08072 106.0 106 212.08824 100.0 100 213.0519 9.0 9 213.0645 9.0 9 213.09021 665.0 664 213.16527 8.0 8 214.08368 20.0 20 214.09697 77.0 77 214.12231 8.0 8 214.13057 13.0 13 215.08769 10.0 10 222.05797 12.0 12 223.07697 77.0 77 223.12157 9.0 9 224.05022 8.0 8 224.08356 475.0 475 224.12369 8.0 8 224.13518 9.0 9 225.0177 9.0 9 225.06363 31.0 31 225.0907 1000.0 999 225.83028 11.0 11 225.86725 9.0 9 226.05905 27.0 27 226.0858 53.0 53 226.09248 111.0 111 227.07071 25.0 25 227.08325 12.0 12 227.10359 138.0 138 227.11385 36.0 36 228.10974 71.0 71 228.1187 27.0 27 229.04668 9.0 9 236.69583 15.0 15 238.08858 28.0 28 238.10075 15.0 15 239.06841 19.0 19 239.07784 16.0 16 239.10503 131.0 131 239.94016 9.0 9 240.06935 9.0 9 240.08214 31.0 31 240.09889 33.0 33 240.11162 187.0 187 240.12091 77.0 77 241.07535 130.0 130 241.08409 342.0 342 241.11345 50.0 50 242.08759 62.0 62 242.12286 12.0 12 243.10226 21.0 21 253.11491 9.0 9 254.09262 41.0 41 255.04935 12.0 12 255.09818 80.0 80 255.11079 67.0 67 255.12767 11.0 11 256.10913 303.0 303 257.11383 45.0 45 269.10886 9.0 9 269.13187 12.0 12 271.12561 10.0 10 271.14236 27.0 27 //

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