ACCESSION: MSBNK-RIKEN-PR304164
RECORD_TITLE: cis-resveratrol; 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$NAME: cis-resveratrol
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: OC1=CC=C(\C=C/C2=CC(O)=CC(O)=C2)C=C1
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-UPHRSURJSA-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 5.593217
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 229.0859207

PK$SPLASH: splash10-004i-1980000000-d375a323fe15f7f6b237
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  67.19958 9.0 9
  73.26812 6.0 6
  73.61375 13.0 13
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  77.04117 15.0 15
  79.05703 5.0 5
  81.03139 7.0 7
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  90.04327 5.0 5
  91.04539 10.0 10
  91.0542 90.0 90
  92.05544 7.0 7
  105.05117 6.0 6
  107.04955 243.0 243
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  109.02918 19.0 19
  111.04118 27.0 27
  115.05382 8.0 8
  119.05055 50.0 50
  120.05112 32.0 32
  120.06052 18.0 18
  121.02671 22.0 22
  121.47987 5.0 5
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  122.38733 6.0 6
  123.0359 6.0 6
  127.05559 11.0 11
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  136.04402 14.0 14
  136.04974 34.0 34
  138.05365 8.0 8
  141.06593 6.0 6
  141.07254 15.0 15
  142.07364 8.0 8
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  155.08429 30.0 30
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  228.10358 6.0 6
  228.15706 10.0 10
  229.08536 1000.0 999
//