ACCESSION: MSBNK-RIKEN-PR304276
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$SPLASH: splash10-00di-0490000000-d102c8bdebb84cce2b34
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  79.05396 5.0 5
  91.05515 47.0 47
  92.05799 7.0 7
  105.06983 15.0 15
  107.05428 5.0 5
  109.06127 7.0 7
  111.04499 7.0 7
  117.06672 5.0 5
  117.07271 7.0 7
  118.04279 7.0 7
  120.0589 6.0 6
  121.0654 52.0 52
  122.07491 10.0 10
  132.05667 8.0 8
  133.02661 10.0 10
  133.06526 13.0 13
  135.04271 18.0 18
  135.08142 49.0 49
  137.06229 28.0 28
  147.08086 109.0 109
  148.08215 10.0 10
  149.06117 10.0 10
  151.04694 7.0 7
  151.07712 21.0 21
  152.05925 6.0 6
  152.06548 16.0 16
  153.07028 20.0 20
  154.07686 21.0 21
  159.08238 15.0 15
  163.07637 23.0 23
  164.05919 6.0 6
  165.06827 38.0 38
  165.08241 7.0 7
  166.07138 18.0 18
  166.07925 16.0 16
  167.08597 9.0 9
  171.08162 6.0 6
  173.09866 13.0 13
  177.07199 6.0 6
  177.0874 7.0 7
  178.07918 15.0 15
  179.09018 8.0 8
  181.05247 6.0 6
  181.06491 34.0 34
  181.07201 11.0 11
  182.06891 14.0 14
  182.07947 8.0 8
  185.09537 5.0 5
  193.06906 15.0 15
  194.06755 7.0 7
  195.07919 35.0 35
  195.08995 6.0 6
  196.08148 18.0 18
  196.09215 23.0 23
  197.09486 25.0 25
  198.06175 8.0 8
  199.07085 6.0 6
  208.08641 7.0 7
  209.05174 8.0 8
  209.06303 17.0 17
  209.09148 8.0 8
  209.11118 9.0 9
  210.05586 6.0 6
  210.06978 8.0 8
  210.10315 11.0 11
  211.07573 6.0 6
  211.1118 11.0 11
  212.08224 12.0 12
  213.08818 11.0 11
  213.0986 9.0 9
  223.07721 15.0 15
  224.07785 16.0 16
  224.08592 38.0 38
  225.09006 41.0 41
  226.09872 14.0 14
  227.10182 10.0 10
  227.11005 8.0 8
  239.10742 80.0 80
  240.10976 25.0 25
  240.1207 28.0 28
  241.07407 7.0 7
  241.08766 24.0 24
  241.09866 8.0 8
  241.11127 11.0 11
  241.1264 7.0 7
  243.14366 9.0 9
  255.10767 13.0 13
  256.10571 27.0 27
  257.10507 6.0 6
  257.11923 6.0 6
  269.12225 8.0 8
  270.1105 9.0 9
  270.1275 98.0 98
  271.08578 8.0 8
  271.13312 1000.0 999
  271.18021 11.0 11
//