MassBank Record: PR304286



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

ACCESSION: PR304286
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-0950000000-33b6a20cda2b414e8eab PK$NUM_PEAK: 322 PK$PEAK: m/z int. rel.int. 55.01915 29.0 29 68.02229 7.0 7 77.03865 36.0 36 79.01659 6.0 6 79.05341 47.0 47 84.05045 7.0 7 85.02926 7.0 7 87.48857 8.0 8 90.04382 9.0 9 91.04906 88.0 88 91.05476 396.0 396 92.02647 7.0 7 92.05775 58.0 58 93.06785 14.0 14 94.04461 9.0 9 103.03883 8.0 8 103.0524 108.0 108 104.0586 60.0 60 105.06164 59.0 59 105.06958 144.0 144 106.04441 13.0 13 106.06747 8.0 8 106.07352 10.0 10 107.04553 62.0 62 107.05017 152.0 152 107.0602 7.0 7 107.08562 7.0 7 108.04848 7.0 7 108.05853 23.0 23 109.06815 24.0 24 110.06411 8.0 8 111.03522 8.0 8 111.04742 39.0 39 111.41781 11.0 11 115.04233 9.0 9 115.0546 158.0 158 115.15713 14.0 14 116.05405 6.0 6 116.06163 29.0 29 117.06958 133.0 133 118.03839 50.0 50 118.04487 44.0 44 118.06375 6.0 6 118.06876 7.0 7 119.04418 29.0 29 119.05029 48.0 48 119.05859 7.0 7 119.08414 126.0 126 120.05254 31.0 31 120.05739 62.0 62 121.04627 15.0 15 121.06437 777.0 776 121.30981 7.0 7 121.72873 7.0 7 121.91454 6.0 6 122.05233 8.0 8 122.06783 52.0 52 122.20601 6.0 6 122.66105 8.0 8 123.04458 6.0 6 123.05128 6.0 6 124.05065 14.0 14 125.05695 6.0 6 127.04989 10.0 10 127.05812 6.0 6 127.99377 8.0 8 128.06348 13.0 13 129.07188 38.0 38 131.02856 8.0 8 131.04907 8.0 8 132.03622 11.0 11 132.05646 115.0 115 133.01843 17.0 17 133.0278 17.0 17 133.06384 147.0 147 134.06287 8.0 8 134.07578 41.0 41 135.02849 11.0 11 135.0428 84.0 84 135.06523 23.0 23 135.08002 260.0 260 135.73071 6.0 6 136.0475 7.0 7 136.07925 38.0 38 136.0881 19.0 19 137.05959 218.0 218 137.09566 6.0 6 138.06731 42.0 42 138.9178 8.0 8 139.06721 7.0 7 139.07294 8.0 8 140.86606 8.0 8 141.07091 26.0 26 142.06822 8.0 8 142.07397 8.0 8 142.50757 6.0 6 144.05582 50.0 50 144.06793 6.0 6 145.06273 35.0 35 146.04961 11.0 11 146.07965 7.0 7 147.05087 7.0 7 147.08072 173.0 173 147.53694 7.0 7 147.98964 6.0 6 148.04973 110.0 110 148.08919 22.0 22 148.1813 6.0 6 149.05913 66.0 66 150.06924 46.0 46 151.04729 8.0 8 151.06512 19.0 19 151.07805 56.0 56 151.34932 8.0 8 152.03484 8.0 8 152.0513 19.0 19 152.06326 28.0 28 152.07251 7.0 7 152.70641 8.0 8 153.06087 36.0 36 153.06973 165.0 165 153.11885 10.0 10 153.33192 6.0 6 154.0764 67.0 67 155.05391 11.0 11 155.07829 7.0 7 156.05382 20.0 20 157.06061 27.0 27 158.07294 34.0 34 159.07753 15.0 15 159.08865 16.0 16 161.05223 24.0 24 161.06902 6.0 6 162.06522 8.0 8 162.9406 8.0 8 163.04184 11.0 11 163.07646 24.0 24 163.94432 13.0 13 164.05124 7.0 7 164.062 47.0 47 165.04854 9.0 9 165.06856 307.0 307 165.09351 10.0 10 166.07013 29.0 29 166.07756 42.0 42 166.08606 34.0 34 167.05586 16.0 16 167.07173 10.0 10 167.08678 98.0 98 168.05946 27.0 27 168.09024 44.0 44 168.09908 11.0 11 169.06023 26.0 26 169.06763 19.0 19 169.1001 33.0 33 170.05859 8.0 8 170.07178 94.0 94 170.34015 7.0 7 171.03256 6.0 6 171.04405 7.0 7 171.08087 85.0 85 172.08435 23.0 23 172.09468 7.0 7 173.05922 8.0 8 173.09138 7.0 7 173.09875 7.0 7 174.09438 12.0 12 175.0386 7.0 7 175.08101 8.0 8 175.9285 9.0 9 176.05177 6.0 6 176.06284 26.0 26 176.08167 7.0 7 177.05017 8.0 8 177.06339 24.0 24 177.07384 57.0 57 177.09381 19.0 19 178.07675 96.0 96 179.08289 126.0 126 180.05635 56.0 56 180.07748 7.0 7 180.09085 8.0 8 181.06415 530.0 529 181.09729 9.0 9 181.11356 8.0 8 181.45709 7.0 7 182.06519 114.0 114 182.07538 170.0 170 182.26639 6.0 6 183.08281 79.0 79 183.9355 10.0 10 184.05264 10.0 10 184.08501 55.0 55 185.0583 20.0 20 185.06732 6.0 6 185.09392 114.0 114 185.10512 14.0 14 185.60461 8.0 8 185.81662 6.0 6 186.10352 16.0 16 187.10744 8.0 8 188.08594 6.0 6 189.063 8.0 8 189.09752 6.0 6 190.06683 6.0 6 190.09538 9.0 9 191.06314 7.0 7 191.08253 11.0 11 192.05385 27.0 27 192.06625 8.0 8 193.0518 8.0 8 193.06281 72.0 72 193.07204 40.0 40 194.06783 103.0 103 194.07649 40.0 40 194.11827 11.0 11 194.87846 8.0 8 195.04944 10.0 10 195.07338 145.0 145 195.08035 314.0 314 196.08762 387.0 387 197.05847 61.0 61 197.06697 32.0 32 197.09567 435.0 435 198.03998 7.0 7 198.06944 107.0 107 198.07623 37.0 37 198.09253 26.0 26 198.10271 93.0 93 198.33888 6.0 6 198.56671 6.0 6 199.05408 8.0 8 199.07237 45.0 45 199.10127 10.0 10 199.11194 21.0 21 200.08022 6.0 6 200.11067 12.0 12 202.09473 8.0 8 204.11075 8.0 8 204.45781 9.0 9 205.18361 6.0 6 206.07967 10.0 10 207.0668 11.0 11 207.08295 31.0 31 208.05582 8.0 8 208.08777 169.0 169 209.04808 33.0 33 209.06171 265.0 265 209.09535 132.0 132 210.06433 149.0 149 210.09445 39.0 39 210.10503 29.0 29 210.30681 6.0 6 210.58533 8.0 8 210.70409 8.0 8 211.06619 40.0 40 211.07751 43.0 43 211.10284 6.0 6 211.11433 6.0 6 212.08339 195.0 195 213.05757 15.0 15 213.09262 529.0 528 214.08685 32.0 32 214.09532 32.0 32 215.05762 6.0 6 215.09023 6.0 6 215.09947 8.0 8 217.53729 6.0 6 221.05923 7.0 7 222.06429 7.0 7 222.10609 6.0 6 222.46637 6.0 6 223.06773 37.0 37 223.07889 93.0 93 224.08372 469.0 469 225.05585 20.0 20 225.06596 17.0 17 225.09242 1000.0 999 225.86679 6.0 6 226.04897 14.0 14 226.06047 22.0 22 226.07095 59.0 59 226.09007 69.0 69 226.09877 122.0 122 226.1124 9.0 9 227.07643 9.0 9 227.09808 61.0 61 227.10928 173.0 173 227.12697 9.0 9 228.07408 18.0 18 228.08662 17.0 17 228.10754 35.0 35 228.12685 13.0 13 234.15692 11.0 11 238.09612 42.0 42 239.05026 8.0 8 239.06187 15.0 15 239.10738 189.0 189 240.07033 74.0 74 240.11385 301.0 301 241.08589 511.0 510 241.12776 17.0 17 242.07173 6.0 6 242.08543 57.0 57 242.09389 40.0 40 242.39642 7.0 7 242.86809 8.0 8 243.08594 7.0 7 247.08458 8.0 8 254.0795 10.0 10 255.08868 18.0 18 255.1022 100.0 100 255.11488 27.0 27 256.11124 208.0 208 256.13129 6.0 6 257.10413 9.0 9 257.11539 8.0 8 257.12927 24.0 24 269.10883 17.0 17 269.12863 18.0 18 270.10138 11.0 11 271.12851 14.0 14 //

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