ACCESSION: MSBNK-RIKEN-PR304280
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$SPLASH: splash10-00di-0490000000-3df763615d932162c8f9
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  91.05269 30.0 30
  92.05685 5.0 5
  103.05659 8.0 8
  105.06992 7.0 7
  107.05128 7.0 7
  111.04162 7.0 7
  111.04768 6.0 6
  115.04929 8.0 8
  117.06557 5.0 5
  117.07394 8.0 8
  119.08403 16.0 16
  121.06455 62.0 62
  121.07107 15.0 15
  122.07021 9.0 9
  133.02567 6.0 6
  133.06172 16.0 16
  133.06918 11.0 11
  135.03903 12.0 12
  135.0757 24.0 24
  135.0844 14.0 14
  137.06152 19.0 19
  142.0703 5.0 5
  144.05812 6.0 6
  145.06541 7.0 7
  147.07431 38.0 38
  147.08267 72.0 72
  148.05586 10.0 10
  148.07658 8.0 8
  148.08374 22.0 22
  149.05577 22.0 22
  151.0788 8.0 8
  152.05841 7.0 7
  152.06783 13.0 13
  153.06267 6.0 6
  153.07208 19.0 19
  159.07333 10.0 10
  159.08641 17.0 17
  163.0798 9.0 9
  164.0686 6.0 6
  164.07506 5.0 5
  165.06136 6.0 6
  165.07137 33.0 33
  165.08031 11.0 11
  166.07782 5.0 5
  169.06871 5.0 5
  170.06674 9.0 9
  171.08142 5.0 5
  177.09018 6.0 6
  179.08138 6.0 6
  181.06546 46.0 46
  182.06541 6.0 6
  182.07687 13.0 13
  183.07028 6.0 6
  183.08171 5.0 5
  184.08583 7.0 7
  185.10245 6.0 6
  190.09225 9.0 9
  195.07744 19.0 19
  195.08629 24.0 24
  196.08575 30.0 30
  196.09526 10.0 10
  197.0683 7.0 7
  197.08961 14.0 14
  197.10089 14.0 14
  198.06412 9.0 9
  208.08266 10.0 10
  208.09465 12.0 12
  209.06737 9.0 9
  209.08348 5.0 5
  209.09912 7.0 7
  210.07303 7.0 7
  211.09189 5.0 5
  211.11162 11.0 11
  212.08488 11.0 11
  213.08646 28.0 28
  213.10182 5.0 5
  214.09656 6.0 6
  223.07927 6.0 6
  224.07596 33.0 33
  224.089 33.0 33
  225.07991 8.0 8
  225.09193 28.0 28
  225.1024 12.0 12
  227.10469 13.0 13
  238.08575 6.0 6
  239.10191 58.0 58
  239.11934 6.0 6
  240.08298 7.0 7
  240.09409 7.0 7
  240.11688 41.0 41
  241.07402 16.0 16
  241.09236 18.0 18
  255.09369 5.0 5
  256.09894 18.0 18
  256.11212 37.0 37
  269.11127 8.0 8
  270.12201 76.0 76
  270.13354 58.0 58
  271.13388 1000.0 999
//