ACCESSION: MSBNK-RIKEN-PR304168
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$SPLASH: splash10-0a4i-1900000000-f501ca9a41c23204d1b5
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  77.0372 15.0 15
  77.04264 14.0 14
  78.04447 11.0 11
  79.04554 31.0 31
  79.05209 33.0 33
  79.0577 29.0 29
  90.04498 17.0 17
  91.02994 16.0 16
  91.0552 180.0 180
  93.05712 16.0 16
  94.04346 20.0 20
  95.05282 18.0 18
  95.05619 10.0 10
  102.04757 19.0 19
  103.05379 15.0 15
  104.06652 10.0 10
  105.06873 12.0 12
  107.04824 1000.0 999
  107.95765 11.0 11
  108.05293 32.0 32
  108.45734 12.0 12
  109.02013 11.0 11
  109.02769 14.0 14
  110.03726 14.0 14
  115.05341 56.0 56
  116.06359 11.0 11
  117.49534 16.0 16
  117.88834 10.0 10
  118.06727 11.0 11
  119.04593 27.0 27
  119.05185 32.0 32
  120.05427 86.0 86
  120.06326 75.0 75
  121.02668 20.0 20
  121.05568 14.0 14
  121.06261 36.0 36
  127.052 31.0 31
  127.05672 16.0 16
  128.06274 70.0 70
  129.06363 44.0 44
  129.07271 22.0 22
  131.04449 13.0 13
  132.06534 10.0 10
  135.04117 64.0 64
  136.04861 13.0 13
  139.05135 10.0 10
  140.05434 13.0 13
  141.06815 61.0 61
  141.08009 11.0 11
  142.08321 11.0 11
  144.0553 25.0 25
  145.06235 10.0 10
  145.98141 12.0 12
  151.05635 33.0 33
  152.06294 11.0 11
  153.04346 11.0 11
  153.07077 161.0 161
  154.07872 73.0 73
  155.07059 10.0 10
  155.08095 10.0 10
  155.09018 61.0 61
  155.09859 10.0 10
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  157.06296 85.0 85
  158.06813 20.0 20
  158.30553 11.0 11
  159.07117 11.0 11
  164.04944 11.0 11
  164.06737 48.0 48
  165.05927 61.0 61
  165.07115 404.0 404
  166.07339 28.0 28
  167.08969 16.0 16
  168.05447 41.0 41
  169.54063 10.0 10
  173.06538 18.0 18
  181.06468 73.0 73
  181.07321 14.0 14
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  183.0715 13.0 13
  183.07878 15.0 15
  183.08528 10.0 10
  194.07484 20.0 20
  197.077 11.0 11
  210.07076 10.0 10
  211.07951 28.0 28
  212.08032 11.0 11
//