ACCESSION: MSBNK-RIKEN-PR304279
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$SPLASH: splash10-0udi-0900000000-bb9cd478191c8b7e171e
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  65.0392 12.0 12
  65.68448 13.0 13
  68.98544 14.0 14
  69.18279 12.0 12
  77.03797 99.0 99
  78.03446 11.0 11
  78.0418 39.0 39
  78.05031 33.0 33
  79.05567 33.0 33
  89.04008 60.0 60
  90.04697 23.0 23
  91.048 31.0 31
  91.05294 79.0 79
  91.38818 18.0 18
  92.02511 17.0 17
  92.06153 13.0 13
  93.03453 14.0 14
  101.03288 14.0 14
  102.05379 12.0 12
  103.05273 39.0 39
  103.06107 10.0 10
  104.06269 15.0 15
  104.069 10.0 10
  104.15688 19.0 19
  105.03015 17.0 17
  105.0375 27.0 27
  105.06171 12.0 12
  107.01079 12.0 12
  107.04359 15.0 15
  107.05009 14.0 14
  107.05627 16.0 16
  109.06179 13.0 13
  110.84308 14.0 14
  113.74376 22.0 22
  115.05277 215.0 215
  116.06142 26.0 26
  117.05495 12.0 12
  117.07034 24.0 24
  120.05374 18.0 18
  121.06049 21.0 21
  121.06843 30.0 30
  121.07348 9.0 9
  126.04495 33.0 33
  127.05361 86.0 86
  128.06197 147.0 147
  128.07564 12.0 12
  129.06041 54.0 54
  129.07358 10.0 10
  129.08466 22.0 22
  129.80698 10.0 10
  130.04466 10.0 10
  131.05005 13.0 13
  132.05103 28.0 28
  132.06172 10.0 10
  133.02286 52.0 52
  133.02925 67.0 67
  134.02559 12.0 12
  135.03157 12.0 12
  135.08406 14.0 14
  138.41991 10.0 10
  139.04646 13.0 13
  139.05286 43.0 43
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  141.06821 285.0 285
  142.07394 100.0 100
  143.0808 10.0 10
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  151.04494 61.0 61
  151.0547 131.0 131
  151.19821 15.0 15
  152.03352 12.0 12
  152.0433 15.0 15
  152.06172 1000.0 999
  153.05084 30.0 30
  153.06392 381.0 381
  153.06987 810.0 809
  154.06804 108.0 108
  154.07628 194.0 194
  155.06418 29.0 29
  155.07143 52.0 52
  155.08087 35.0 35
  155.08832 16.0 16
  156.05046 13.0 13
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  163.0399 22.0 22
  163.05087 11.0 11
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  165.04283 11.0 11
  165.06236 166.0 166
  165.07341 530.0 529
  166.07481 74.0 74
  166.08278 49.0 49
  167.08177 67.0 67
  167.09245 22.0 22
  167.10359 11.0 11
  168.05731 35.0 35
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  169.0535 34.0 34
  169.06526 123.0 123
  169.09819 12.0 12
  170.06114 55.0 55
  170.07175 58.0 58
  170.08482 11.0 11
  171.08759 14.0 14
  176.05074 14.0 14
  176.05887 22.0 22
  178.05197 12.0 12
  178.07681 36.0 36
  179.07515 14.0 14
  180.05473 18.0 18
  180.06343 47.0 47
  181.03246 10.0 10
  181.06564 238.0 238
  182.07024 195.0 195
  183.03685 16.0 16
  183.04501 35.0 35
  183.07439 14.0 14
  184.05444 15.0 15
  184.09056 14.0 14
  185.09384 33.0 33
  185.10809 12.0 12
  193.06174 45.0 45
  195.0663 15.0 15
  196.04706 14.0 14
  197.05377 30.0 30
  197.08582 28.0 28
  197.09431 17.0 17
  198.06665 45.0 45
  199.07501 21.0 21
  206.64139 13.0 13
  208.08774 26.0 26
  209.07416 14.0 14
  209.09094 15.0 15
  211.06116 11.0 11
  211.07773 40.0 40
  213.0885 50.0 50
  216.74033 10.0 10
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  271.13248 92.0 92
//