MassBank Record: PR304283



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

ACCESSION: PR304283
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: splash10-0uxr-0900000000-a3ef599785f20dd726ac PK$NUM_PEAK: 146 PK$PEAK: m/z int. rel.int. 57.21089 16.0 16 57.2566 14.0 14 63.02195 16.0 16 77.03434 35.0 35 77.04153 104.0 104 78.04134 14.0 14 79.06056 14.0 14 80.02578 38.0 38 89.03752 18.0 18 91.04858 42.0 42 91.05543 88.0 88 92.05652 31.0 31 93.0698 15.0 15 95.04842 15.0 15 101.03274 20.0 20 103.04572 33.0 33 103.05473 52.0 52 104.05544 14.0 14 105.0303 35.0 35 106.07732 16.0 16 107.02215 15.0 15 107.03682 15.0 15 107.04527 15.0 15 107.05067 32.0 32 115.05042 98.0 98 115.05521 231.0 231 116.06131 27.0 27 118.03925 61.0 61 119.04764 41.0 41 121.04201 13.0 13 121.06519 168.0 168 121.40754 21.0 21 122.06857 13.0 13 124.05254 16.0 16 125.11452 18.0 18 127.03711 21.0 21 127.05116 36.0 36 128.05437 20.0 20 128.06134 87.0 87 128.06833 31.0 31 129.05942 24.0 24 129.07339 40.0 40 129.08421 18.0 18 130.03525 39.0 39 130.04654 17.0 17 131.04987 28.0 28 131.05653 15.0 15 132.05301 15.0 15 133.02484 109.0 109 133.07188 20.0 20 134.06998 16.0 16 135.02643 18.0 18 135.04674 79.0 79 139.05417 31.0 31 139.06285 25.0 25 140.03531 16.0 16 140.05899 31.0 31 140.06635 15.0 15 141.06816 350.0 350 142.06146 18.0 18 142.07503 127.0 127 143.0675 18.0 18 144.66458 19.0 19 146.0723 17.0 17 148.05017 28.0 28 150.10611 15.0 15 151.05469 156.0 156 151.75539 15.0 15 151.91039 15.0 15 152.05977 1000.0 999 153.04546 53.0 53 153.05891 163.0 163 153.06905 949.0 948 153.35298 15.0 15 153.38826 18.0 18 153.56139 14.0 14 154.03116 22.0 22 154.061 35.0 35 154.07274 155.0 155 154.07895 161.0 161 155.05086 14.0 14 155.07835 15.0 15 155.08592 33.0 33 155.10515 25.0 25 156.05325 15.0 15 156.09193 38.0 38 157.06528 14.0 14 157.09598 16.0 16 158.07126 17.0 17 158.0824 14.0 14 162.03748 18.0 18 163.0522 13.0 13 164.06004 97.0 97 164.14619 15.0 15 164.86873 14.0 14 165.05186 23.0 23 165.06995 832.0 831 166.07147 192.0 192 167.08105 77.0 77 168.05734 68.0 68 168.08502 44.0 44 169.04308 16.0 16 169.06363 240.0 240 169.07826 14.0 14 170.06845 140.0 140 170.08043 12.0 12 171.07115 13.0 13 171.07928 15.0 15 171.08958 36.0 36 175.05798 15.0 15 176.0582 20.0 20 176.06601 18.0 18 177.06079 14.0 14 178.07918 53.0 53 179.08635 35.0 35 180.06065 45.0 45 181.03717 15.0 15 181.06325 246.0 246 181.07121 120.0 120 182.06923 172.0 172 182.08058 35.0 35 183.05351 16.0 16 183.071 41.0 41 184.03404 15.0 15 184.07938 14.0 14 184.09056 14.0 14 185.08223 37.0 37 193.06364 38.0 38 193.07289 15.0 15 194.06932 37.0 37 195.04198 14.0 14 195.08084 71.0 71 196.08252 15.0 15 197.06516 31.0 31 198.06157 84.0 84 198.08003 21.0 21 208.09418 16.0 16 209.048 14.0 14 209.06049 15.0 15 210.06865 14.0 14 211.07513 42.0 42 213.09128 44.0 44 213.09782 16.0 16 225.09743 15.0 15 232.35104 13.0 13 256.10458 18.0 18 //

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