ACCESSION: MSBNK-RIKEN-PR304284
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$SPLASH: splash10-00di-0490000000-d882225bd89d35f2371f
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  91.05392 60.0 60
  92.05706 6.0 6
  103.05519 15.0 15
  105.06722 14.0 14
  105.07285 5.0 5
  107.04488 9.0 9
  107.05119 8.0 8
  111.0425 27.0 27
  115.05474 8.0 8
  117.07009 8.0 8
  119.08549 12.0 12
  121.06434 60.0 60
  132.05954 9.0 9
  133.06218 11.0 11
  134.06738 6.0 6
  135.04024 9.0 9
  135.07843 43.0 43
  136.09048 6.0 6
  137.05748 13.0 13
  147.06758 7.0 7
  147.08107 79.0 79
  148.04933 13.0 13
  148.08244 16.0 16
  149.05872 11.0 11
  151.07742 15.0 15
  152.05675 11.0 11
  152.06757 5.0 5
  153.06378 6.0 6
  153.06929 10.0 10
  153.07642 9.0 9
  159.08046 22.0 22
  162.06573 6.0 6
  163.07321 14.0 14
  165.07053 30.0 30
  165.09061 6.0 6
  166.07668 9.0 9
  170.06892 9.0 9
  171.07841 7.0 7
  171.0867 10.0 10
  173.09125 5.0 5
  175.0748 5.0 5
  177.06905 10.0 10
  177.09209 13.0 13
  178.07208 9.0 9
  178.08394 12.0 12
  179.08493 7.0 7
  180.06622 5.0 5
  181.05576 6.0 6
  181.06694 30.0 30
  182.0645 6.0 6
  182.07605 21.0 21
  183.07155 7.0 7
  185.09418 5.0 5
  193.06705 14.0 14
  194.0733 16.0 16
  195.07704 9.0 9
  195.08575 8.0 8
  196.08723 20.0 20
  196.09518 6.0 6
  197.05849 9.0 9
  197.09491 21.0 21
  198.05826 5.0 5
  199.07216 8.0 8
  208.08221 15.0 15
  209.05643 12.0 12
  209.09366 11.0 11
  210.06721 11.0 11
  210.10356 8.0 8
  211.07431 8.0 8
  212.08534 7.0 7
  213.09059 46.0 46
  224.06108 5.0 5
  224.08583 54.0 54
  225.09029 43.0 43
  226.09665 9.0 9
  227.10616 15.0 15
  239.10707 69.0 69
  240.07797 8.0 8
  240.10793 23.0 23
  240.11844 19.0 19
  241.08754 25.0 25
  241.11862 19.0 19
  255.09979 5.0 5
  256.11218 27.0 27
  269.11261 11.0 11
  270.12601 99.0 99
  271.09818 8.0 8
  271.1337 1000.0 999
  271.18271 11.0 11
//