MassBank Record: PR310416



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

ACCESSION: PR310416
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: Annotation level-1

CH$NAME: E-Resveratrol trimethyl ether CH$COMPOUND_CLASS: Stilbene glycosides CH$FORMULA: C17H18O3 CH$EXACT_MASS: 270.328 CH$SMILES: COC1=CC=C(C=CC2=CC(OC)=CC(OC)=C2)C=C1 CH$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 CH$LINK: INCHIKEY GDHNBPHYVRHYCC-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.6 AC$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$FOCUSED_ION: PRECURSOR_M/Z 271.13287
PK$SPLASH: splash10-00di-0590000000-cc0e9a26b272a40a5d91 PK$NUM_PEAK: 276 PK$PEAK: m/z int. rel.int. 55.01747 19.0 1 66.52416 18.0 1 67.05096 27.0 2 77.03548 17.0 1 79.04505 33.0 2 79.05396 68.0 5 81.03603 18.0 1 84.80339 18.0 1 89.04069 20.0 2 91.04344 17.0 1 91.05515 627.0 47 92.02344 26.0 2 92.05799 93.0 7 95.04626 17.0 1 97.06924 27.0 2 103.03643 25.0 2 103.04597 19.0 1 103.05251 46.0 3 103.05893 18.0 1 104.06 33.0 2 105.05579 17.0 1 105.06983 199.0 15 106.03394 38.0 3 106.07548 17.0 1 107.01543 17.0 1 107.04395 42.0 3 107.05428 68.0 5 108.05604 53.0 4 109.06127 94.0 7 111.04499 96.0 7 112.06213 28.0 2 113.04529 26.0 2 113.05801 60.0 5 115.05263 49.0 4 115.05917 22.0 2 116.05988 20.0 2 117.06672 67.0 5 117.07271 92.0 7 117.07977 48.0 4 118.04279 97.0 7 118.07624 18.0 1 119.03708 20.0 2 119.04778 47.0 4 119.08844 28.0 2 120.0589 74.0 6 121.0654 696.0 52 122.05711 48.0 4 122.07491 138.0 10 125.05444 17.0 1 126.48403 17.0 1 128.06094 17.0 1 129.05835 25.0 2 131.03915 21.0 2 131.04321 60.0 5 131.05179 28.0 2 132.05159 48.0 4 132.05667 107.0 8 132.069 28.0 2 133.02661 127.0 10 133.06526 174.0 13 133.07629 20.0 2 134.02141 18.0 1 134.06943 36.0 3 135.04271 238.0 18 135.06033 20.0 2 135.08142 653.0 49 137.04683 18.0 1 137.06229 368.0 28 137.17853 23.0 2 138.05186 42.0 3 138.0639 66.0 5 138.07567 26.0 2 139.06683 20.0 2 139.07683 20.0 2 143.08194 40.0 3 144.05353 45.0 3 144.06262 20.0 2 144.32388 18.0 1 145.05664 24.0 2 145.06625 57.0 4 146.06535 29.0 2 146.07391 22.0 2 147.08086 1456.0 109 147.10532 18.0 1 148.05386 51.0 4 148.08215 130.0 10 148.09586 27.0 2 149.0444 17.0 1 149.06117 127.0 10 149.08192 20.0 2 149.09242 30.0 2 149.09808 30.0 2 150.06461 27.0 2 151.04694 93.0 7 151.07712 275.0 21 151.15526 17.0 1 152.05925 79.0 6 152.06548 209.0 16 153.0528 21.0 2 153.07028 265.0 20 153.23346 18.0 1 154.07686 280.0 21 155.08246 40.0 3 155.37566 24.0 2 158.05656 25.0 2 158.06848 17.0 1 158.07646 44.0 3 159.08238 200.0 15 160.90599 18.0 1 161.05756 43.0 3 161.09744 19.0 1 163.05255 24.0 2 163.07637 303.0 23 164.05919 85.0 6 164.08037 21.0 2 164.09268 25.0 2 165.06827 504.0 38 165.08241 91.0 7 165.09128 44.0 3 166.07138 233.0 17 166.07925 208.0 16 167.05513 36.0 3 167.06558 18.0 1 167.08597 114.0 9 168.07471 19.0 1 168.08524 20.0 2 169.06372 39.0 3 169.10048 17.0 1 169.59015 21.0 2 170.07428 53.0 4 171.08162 76.0 6 173.09866 177.0 13 174.07437 18.0 1 174.10628 20.0 2 175.07425 20.0 2 176.0894 24.0 2 177.07199 86.0 6 177.0874 99.0 7 178.07918 199.0 15 178.09927 22.0 2 179.07849 26.0 2 179.09018 106.0 8 180.05649 56.0 4 181.05247 85.0 6 181.06491 446.0 33 181.07201 152.0 11 181.11325 17.0 1 181.27286 27.0 2 182.05267 42.0 3 182.06891 180.0 14 182.07947 100.0 8 182.0903 51.0 4 183.06535 24.0 2 183.07599 54.0 4 183.0881 18.0 1 184.09044 27.0 2 185.05528 23.0 2 185.09537 69.0 5 186.10966 27.0 2 187.07402 20.0 2 188.0773 39.0 3 188.08662 25.0 2 189.07069 22.0 2 189.09099 56.0 4 190.02684 28.0 2 190.07567 18.0 1 190.09538 52.0 4 190.10806 18.0 1 191.08633 19.0 1 192.05763 17.0 1 192.07111 18.0 1 193.05269 25.0 2 193.06906 199.0 15 193.10402 53.0 4 194.06755 90.0 7 194.08063 65.0 5 195.07919 468.0 35 195.08995 79.0 6 196.08148 242.0 18 196.09215 301.0 23 197.05086 23.0 2 197.05655 55.0 4 197.09486 326.0 24 197.15567 25.0 2 198.04697 56.0 4 198.06175 102.0 8 198.09097 19.0 1 198.09935 24.0 2 199.07085 82.0 6 199.08293 20.0 2 200.08585 17.0 1 202.06183 25.0 2 203.09726 24.0 2 207.03679 20.0 2 207.0686 21.0 2 207.08249 43.0 3 208.08641 89.0 7 208.09813 30.0 2 208.66034 18.0 1 209.03366 20.0 2 209.05174 103.0 8 209.06303 231.0 17 209.09148 103.0 8 209.11118 116.0 9 210.05586 74.0 6 210.06978 109.0 8 210.08078 17.0 1 210.10315 143.0 11 210.11644 17.0 1 211.06282 37.0 3 211.07573 78.0 6 211.09941 17.0 1 211.1118 145.0 11 211.71205 17.0 1 212.08224 157.0 12 212.08987 59.0 4 212.11443 22.0 2 213.07574 16.0 1 213.08818 145.0 11 213.0986 116.0 9 214.08311 40.0 3 214.09766 20.0 2 215.10883 21.0 2 221.95334 25.0 2 223.07721 202.0 15 224.07785 217.0 16 224.08592 502.0 38 225.09006 540.0 41 225.12891 33.0 2 225.90633 17.0 1 226.06694 48.0 4 226.09872 180.0 14 227.10182 137.0 10 227.11005 111.0 8 228.11464 35.0 3 229.11528 38.0 3 229.12482 18.0 1 233.46304 18.0 1 238.09207 55.0 4 238.10361 53.0 4 239.06409 20.0 2 239.10742 1060.0 80 240.07373 39.0 3 240.08383 20.0 2 240.10976 327.0 25 240.1207 373.0 28 241.07407 97.0 7 241.08766 316.0 24 241.09866 105.0 8 241.11127 148.0 11 241.1264 97.0 7 241.6575 17.0 1 242.07457 40.0 3 242.09563 54.0 4 242.12766 18.0 1 243.09628 57.0 4 243.14366 114.0 9 243.15163 37.0 3 249.24873 24.0 2 255.09436 43.0 3 255.10767 173.0 13 255.92509 17.0 1 256.10571 365.0 27 256.12195 41.0 3 257.10507 78.0 6 257.11923 76.0 6 260.21207 25.0 2 266.67807 32.0 2 269.10989 42.0 3 269.12225 113.0 8 270.1105 120.0 9 270.1275 1299.0 98 271.08578 102.0 8 271.13312 13304.0 999 271.16803 37.0 3 271.18021 147.0 11 //

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