ACCESSION: MSBNK-RIKEN-PR304156
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$SPLASH: splash10-004i-1980000000-e3f24b676049a27a0619
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  65.03621 16.0 16
  77.03352 20.0 20
  78.03423 7.0 7
  85.07626 6.0 6
  89.04183 12.0 12
  91.04562 14.0 14
  91.05425 65.0 65
  93.03033 7.0 7
  95.05126 15.0 15
  96.04946 8.0 8
  103.05504 19.0 19
  107.01791 6.0 6
  107.03445 7.0 7
  107.04535 78.0 78
  107.04939 174.0 174
  108.04875 7.0 7
  108.05267 13.0 13
  109.0265 12.0 12
  111.05222 7.0 7
  115.04986 6.0 6
  118.02339 7.0 7
  119.04726 113.0 113
  120.05665 61.0 61
  121.01941 7.0 7
  121.02745 11.0 11
  123.03982 6.0 6
  129.06384 6.0 6
  133.06046 6.0 6
  134.03461 13.0 13
  135.00517 6.0 6
  135.03087 12.0 12
  135.04349 276.0 276
  135.05571 6.0 6
  136.04778 24.0 24
  137.02419 5.0 5
  140.05891 9.0 9
  141.06357 13.0 13
  141.07271 22.0 22
  142.07137 9.0 9
  143.03127 6.0 6
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  145.02704 13.0 13
  145.05754 6.0 6
  145.09952 8.0 8
  146.056 8.0 8
  152.06471 27.0 27
  153.07066 24.0 24
  154.06885 5.0 5
  154.07736 14.0 14
  155.07762 7.0 7
  155.08392 16.0 16
  157.06691 24.0 24
  158.07135 6.0 6
  158.07796 14.0 14
  161.05188 6.0 6
  162.10333 7.0 7
  164.05997 5.0 5
  165.0661 63.0 63
  165.07376 40.0 40
  166.07315 25.0 25
  168.06235 7.0 7
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  182.07031 8.0 8
  183.06876 18.0 18
  183.07629 28.0 28
  183.08658 31.0 31
  184.04614 6.0 6
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  197.0562 9.0 9
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  201.09306 7.0 7
  210.06113 17.0 17
  210.07063 12.0 12
  210.07787 7.0 7
  211.07129 33.0 33
  211.08102 49.0 49
  212.07669 7.0 7
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  228.05887 7.0 7
  228.07774 163.0 163
  228.44719 9.0 9
  229.03195 7.0 7
  229.041 5.0 5
  229.06531 11.0 11
  229.08516 1000.0 999
//