ACCESSION: MSBNK-RIKEN-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-NC-SA
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
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  135.04306 90.0 90
  136.0497 11.0 11
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  139.0743 11.0 11
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  196.0547 11.0 11
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//