MassBank Record: PR304287



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

ACCESSION: PR304287
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: splash10-0udi-0900000000-3d0730ae98911a8713e4 PK$NUM_PEAK: 154 PK$PEAK: m/z int. rel.int. 65.03689 19.0 19 77.03798 121.0 121 78.03927 22.0 22 78.04426 12.0 12 87.01994 16.0 16 89.03796 23.0 23 90.03854 34.0 34 90.04623 23.0 23 91.05397 163.0 163 91.06033 21.0 21 92.02203 54.0 54 93.06989 11.0 11 94.04306 14.0 14 94.23367 19.0 19 102.04541 11.0 11 103.05231 35.0 35 103.05818 17.0 17 104.06754 11.0 11 105.02937 12.0 12 107.01517 15.0 15 107.04776 12.0 12 108.05616 15.0 15 109.06577 13.0 13 109.07167 19.0 19 110.05938 13.0 13 114.04002 13.0 13 115.05319 150.0 150 116.06224 48.0 48 117.03212 16.0 16 117.06333 11.0 11 117.81545 15.0 15 118.03838 11.0 11 119.04567 30.0 30 119.05832 12.0 12 120.04391 13.0 13 120.06399 11.0 11 121.06138 93.0 93 122.0634 43.0 43 122.07253 11.0 11 123.67616 14.0 14 127.05169 53.0 53 127.05789 25.0 25 127.52354 11.0 11 128.06216 87.0 87 129.07016 21.0 21 131.05142 56.0 56 131.96184 14.0 14 132.05826 22.0 22 132.06297 11.0 11 132.40944 11.0 11 133.02571 71.0 71 133.03595 26.0 26 135.04306 90.0 90 136.0497 11.0 11 137.05408 11.0 11 138.0507 17.0 17 139.04848 25.0 25 139.05804 39.0 39 139.0743 11.0 11 139.98798 11.0 11 140.06447 44.0 44 141.06981 386.0 386 141.08224 34.0 34 142.07498 35.0 35 142.0811 63.0 63 142.10243 12.0 12 143.07916 51.0 51 145.0661 14.0 14 148.05067 51.0 51 149.05672 27.0 27 151.05371 159.0 159 151.99245 11.0 11 152.02455 20.0 20 152.04633 27.0 27 152.06075 802.0 801 153.0517 36.0 36 153.07069 1000.0 999 154.07175 130.0 130 154.07959 145.0 145 155.04903 35.0 35 155.08154 36.0 36 156.05272 27.0 27 158.06285 12.0 12 163.05104 111.0 111 163.06709 13.0 13 163.81339 11.0 11 163.83438 11.0 11 164.05988 67.0 67 165.06873 386.0 386 165.07664 155.0 155 166.0563 11.0 11 166.07448 235.0 235 166.10291 21.0 21 167.0657 12.0 12 167.08421 104.0 104 168.05426 55.0 55 168.06966 11.0 11 168.09166 25.0 25 169.06482 254.0 254 170.06459 41.0 41 170.0741 169.0 169 170.10533 14.0 14 171.07391 20.0 20 171.08345 24.0 24 173.05228 15.0 15 177.05992 11.0 11 177.07677 23.0 23 178.08044 14.0 14 179.05235 18.0 18 179.07964 36.0 36 179.08945 14.0 14 180.06004 44.0 44 181.05415 87.0 87 181.06422 373.0 373 182.04218 14.0 14 182.07112 284.0 284 183.03815 11.0 11 183.05025 21.0 21 183.0798 11.0 11 183.83835 11.0 11 184.04163 12.0 12 184.08989 41.0 41 185.08823 12.0 12 185.10408 14.0 14 186.10457 12.0 12 192.06381 14.0 14 193.06662 18.0 18 193.07416 10.0 10 194.07092 25.0 25 195.07883 130.0 130 196.0547 11.0 11 196.08473 72.0 72 197.06221 55.0 55 197.09724 27.0 27 198.06557 35.0 35 199.04373 21.0 21 199.06604 11.0 11 200.07108 15.0 15 208.0481 11.0 11 208.07765 11.0 11 209.04698 11.0 11 210.08173 15.0 15 211.06708 16.0 16 211.07555 11.0 11 212.09137 11.0 11 213.09686 11.0 11 213.10603 27.0 27 214.10159 14.0 14 224.08214 23.0 23 225.08833 38.0 38 226.10133 15.0 15 227.11453 13.0 13 227.7413 14.0 14 243.09843 16.0 16 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)