ACCESSION: MSBNK-RIKEN-PR304283
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$SPLASH: splash10-0uxr-0900000000-a3ef599785f20dd726ac
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  57.21089 16.0 16
  57.2566 14.0 14
  63.02195 16.0 16
  77.03434 35.0 35
  77.04153 104.0 104
  78.04134 14.0 14
  79.06056 14.0 14
  80.02578 38.0 38
  89.03752 18.0 18
  91.04858 42.0 42
  91.05543 88.0 88
  92.05652 31.0 31
  93.0698 15.0 15
  95.04842 15.0 15
  101.03274 20.0 20
  103.04572 33.0 33
  103.05473 52.0 52
  104.05544 14.0 14
  105.0303 35.0 35
  106.07732 16.0 16
  107.02215 15.0 15
  107.03682 15.0 15
  107.04527 15.0 15
  107.05067 32.0 32
  115.05042 98.0 98
  115.05521 231.0 231
  116.06131 27.0 27
  118.03925 61.0 61
  119.04764 41.0 41
  121.04201 13.0 13
  121.06519 168.0 168
  121.40754 21.0 21
  122.06857 13.0 13
  124.05254 16.0 16
  125.11452 18.0 18
  127.03711 21.0 21
  127.05116 36.0 36
  128.05437 20.0 20
  128.06134 87.0 87
  128.06833 31.0 31
  129.05942 24.0 24
  129.07339 40.0 40
  129.08421 18.0 18
  130.03525 39.0 39
  130.04654 17.0 17
  131.04987 28.0 28
  131.05653 15.0 15
  132.05301 15.0 15
  133.02484 109.0 109
  133.07188 20.0 20
  134.06998 16.0 16
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  135.04674 79.0 79
  139.05417 31.0 31
  139.06285 25.0 25
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  142.06146 18.0 18
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  152.05977 1000.0 999
  153.04546 53.0 53
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  177.06079 14.0 14
  178.07918 53.0 53
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  181.06325 246.0 246
  181.07121 120.0 120
  182.06923 172.0 172
  182.08058 35.0 35
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  183.071 41.0 41
  184.03404 15.0 15
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  198.06157 84.0 84
  198.08003 21.0 21
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  256.10458 18.0 18
//