MassBank Record: PR304278



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

ACCESSION: PR304278
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: splash10-00fv-0950000000-1bdd91920190037ad2cf PK$NUM_PEAK: 334 PK$PEAK: m/z int. rel.int. 55.05799 10.0 10 76.17785 8.0 8 77.03648 101.0 101 78.04236 11.0 11 79.01769 15.0 15 79.055 77.0 77 80.05895 8.0 8 83.04482 8.0 8 83.04909 8.0 8 89.03966 10.0 10 91.01238 10.0 10 91.04652 49.0 49 91.05495 426.0 426 92.05695 63.0 63 93.05801 7.0 7 93.07146 8.0 8 93.07679 8.0 8 95.0443 12.0 12 95.05017 16.0 16 99.03748 7.0 7 100.75973 11.0 11 102.04354 8.0 8 103.05487 140.0 140 104.05324 20.0 20 104.06121 15.0 15 105.02774 11.0 11 105.05618 7.0 7 105.07151 225.0 225 106.07106 41.0 41 106.89953 15.0 15 107.05054 102.0 102 107.07928 22.0 22 108.05429 8.0 8 108.0591 10.0 10 108.17918 7.0 7 109.02979 8.0 8 111.04421 30.0 30 111.05008 10.0 10 115.05489 108.0 108 116.05148 12.0 12 116.06039 33.0 33 117.06999 170.0 170 118.0194 8.0 8 118.04009 65.0 65 118.99737 14.0 14 119.04483 64.0 64 119.05031 87.0 87 119.08277 43.0 43 119.09264 19.0 19 120.05261 29.0 29 120.05814 62.0 62 121.03102 12.0 12 121.04615 22.0 22 121.06532 639.0 638 121.99608 8.0 8 122.06401 13.0 13 122.06857 30.0 30 123.06683 9.0 9 124.045 15.0 15 126.06894 14.0 14 127.04688 7.0 7 127.0584 10.0 10 128.06001 24.0 24 128.06657 19.0 19 129.06639 17.0 17 131.0484 46.0 46 131.08241 9.0 9 132.05769 135.0 135 132.20116 10.0 10 133.02788 35.0 35 133.03822 19.0 19 133.05067 9.0 9 133.06514 62.0 62 134.03209 13.0 13 134.05566 8.0 8 134.07062 61.0 61 135.04091 104.0 104 135.04974 50.0 50 135.08061 337.0 337 135.09547 11.0 11 135.84573 7.0 7 136.04491 18.0 18 136.05574 26.0 26 136.07849 18.0 18 136.08751 27.0 27 137.01434 8.0 8 137.05659 64.0 64 137.06393 70.0 70 138.05142 11.0 11 138.06604 22.0 22 139.06805 7.0 7 139.07401 10.0 10 141.07123 31.0 31 142.07895 32.0 32 143.08371 16.0 16 144.05237 48.0 48 144.05911 45.0 45 145.06073 36.0 36 145.07019 45.0 45 146.05215 7.0 7 146.07108 17.0 17 146.08081 12.0 12 147.06772 31.0 31 147.08034 205.0 205 148.05014 97.0 97 148.05739 57.0 57 149.04819 27.0 27 149.0591 67.0 67 150.05081 12.0 12 150.06461 21.0 21 150.07507 32.0 32 151.05489 19.0 19 151.07747 104.0 104 151.78569 10.0 10 152.06306 30.0 30 153.01051 7.0 7 153.04654 7.0 7 153.06934 147.0 147 154.07983 73.0 73 154.08922 12.0 12 155.08549 44.0 44 156.05856 19.0 19 156.06635 14.0 14 156.09109 9.0 9 157.06163 23.0 23 158.03996 11.0 11 158.07263 60.0 60 158.61441 7.0 7 159.04166 8.0 8 159.07445 18.0 18 159.08626 43.0 43 161.06145 8.0 8 162.06981 24.0 24 163.06766 8.0 8 163.078 9.0 9 163.4695 8.0 8 164.05191 16.0 16 164.06863 10.0 10 164.95363 8.0 8 165.05528 12.0 12 165.07149 407.0 407 166.06247 7.0 7 166.07202 36.0 36 166.08073 44.0 44 166.091 8.0 8 166.71474 16.0 16 167.04907 8.0 8 167.07133 46.0 46 167.08626 125.0 125 168.05157 11.0 11 168.05956 16.0 16 168.08058 8.0 8 168.09332 9.0 9 169.05821 8.0 8 169.07153 38.0 38 169.09225 20.0 20 170.06186 16.0 16 170.07283 59.0 59 170.10832 7.0 7 171.07471 21.0 21 171.08459 66.0 66 172.09148 15.0 15 172.74799 19.0 19 173.09712 43.0 43 173.17772 11.0 11 174.07033 24.0 24 174.69211 8.0 8 175.06461 8.0 8 175.58003 11.0 11 176.05119 11.0 11 176.06047 18.0 18 176.07541 16.0 16 176.54198 8.0 8 177.06978 57.0 57 177.09055 15.0 15 178.07605 94.0 94 178.09462 8.0 8 179.07631 42.0 42 179.08713 117.0 117 180.05289 44.0 44 180.06653 21.0 21 180.08353 19.0 19 180.09407 19.0 19 180.97624 11.0 11 181.06401 554.0 553 181.09612 26.0 26 182.0311 8.0 8 182.04587 8.0 8 182.07056 353.0 353 182.55054 8.0 8 183.06715 28.0 28 183.07774 51.0 51 183.08749 50.0 50 184.08249 36.0 36 184.09122 38.0 38 185.05324 18.0 18 185.08087 8.0 8 185.09828 135.0 135 185.68001 13.0 13 186.05426 7.0 7 186.07686 7.0 7 186.11171 13.0 13 187.08154 10.0 10 188.08922 7.0 7 189.09508 24.0 24 191.04451 8.0 8 191.08936 19.0 19 192.05524 37.0 37 192.06544 9.0 9 193.06665 84.0 84 193.08061 7.0 7 194.0545 10.0 10 194.06975 85.0 85 194.07722 94.0 94 195.05408 9.0 9 195.08156 435.0 435 196.08842 426.0 426 196.10016 70.0 70 196.50203 7.0 7 197.04109 39.0 39 197.05704 96.0 96 197.0753 43.0 43 197.0976 329.0 329 197.7114 7.0 7 198.0253 21.0 21 198.06679 130.0 130 198.10136 128.0 128 199.06444 15.0 15 199.07527 25.0 25 199.09868 16.0 16 199.11205 8.0 8 199.27968 10.0 10 200.07077 8.0 8 200.08389 8.0 8 201.08768 11.0 11 203.11406 7.0 7 204.09508 10.0 10 205.02568 7.0 7 205.06677 12.0 12 205.9762 7.0 7 206.07137 10.0 10 206.07903 10.0 10 206.09688 8.0 8 207.08131 24.0 24 208.08499 104.0 104 208.09712 57.0 57 209.06013 301.0 301 209.09206 127.0 127 209.10658 22.0 22 209.44124 7.0 7 210.0488 11.0 11 210.05743 35.0 35 210.06891 97.0 97 210.10085 27.0 27 210.11029 19.0 19 210.49623 8.0 8 211.07138 71.0 71 211.08672 8.0 8 211.11237 16.0 16 211.15665 7.0 7 212.05562 8.0 8 212.06494 20.0 20 212.08389 213.0 213 212.32703 11.0 11 213.08591 355.0 355 213.09453 450.0 450 213.5473 8.0 8 214.07877 17.0 17 214.09532 54.0 54 215.09807 21.0 21 215.10539 10.0 10 216.11264 8.0 8 216.1869 8.0 8 218.79358 8.0 8 221.09966 11.0 11 222.06999 11.0 11 222.10588 8.0 8 222.11969 8.0 8 223.04707 7.0 7 223.07988 66.0 66 224.08459 518.0 517 224.1082 10.0 10 224.12004 9.0 9 224.20839 11.0 11 224.79118 18.0 18 225.03087 8.0 8 225.06091 27.0 27 225.0912 1000.0 999 226.05197 11.0 11 226.06433 41.0 41 226.09149 120.0 120 226.10442 30.0 30 227.04802 11.0 11 227.07372 9.0 9 227.10411 154.0 154 228.11632 17.0 17 229.12395 19.0 19 230.3083 22.0 22 237.08041 10.0 10 238.10419 68.0 68 239.06366 8.0 8 239.07132 22.0 22 239.10678 91.0 91 239.12173 19.0 19 240.05463 7.0 7 240.06415 12.0 12 240.07216 16.0 16 240.08986 24.0 24 240.11366 373.0 373 241.07291 84.0 84 241.0804 216.0 216 241.09061 264.0 264 241.1214 27.0 27 241.13121 8.0 8 242.08855 77.0 77 242.11343 28.0 28 242.14227 7.0 7 243.10254 11.0 11 244.10033 22.0 22 247.27017 8.0 8 254.08821 10.0 10 254.10101 16.0 16 255.0981 30.0 30 255.10936 62.0 62 256.08319 17.0 17 256.10779 182.0 182 256.117 118.0 118 257.09641 8.0 8 257.11536 39.0 39 258.11533 8.0 8 263.48434 8.0 8 269.1076 17.0 17 270.13205 18.0 18 271.1456 7.0 7 //

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