ACCESSION: MSBNK-RIKEN-PR304172
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$SPLASH: splash10-004i-0970000000-161b341d649b612a1723
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  55.01451 7.0 7
  69.00049 5.0 5
  78.04041 6.0 6
  79.05357 16.0 16
  81.03017 6.0 6
  88.49612 5.0 5
  91.05466 60.0 60
  92.05008 6.0 6
  93.02628 8.0 8
  93.0358 7.0 7
  94.02778 9.0 9
  103.05652 6.0 6
  105.04139 15.0 15
  107.02442 6.0 6
  107.04993 277.0 277
  108.05344 18.0 18
  108.54977 6.0 6
  109.03052 11.0 11
  110.03425 6.0 6
  111.04266 25.0 25
  115.05435 15.0 15
  117.03096 8.0 8
  117.07217 8.0 8
  119.04769 171.0 171
  120.05402 31.0 31
  120.06219 18.0 18
  121.02631 12.0 12
  121.06008 6.0 6
  123.04411 22.0 22
  124.0455 6.0 6
  128.06325 14.0 14
  130.07588 9.0 9
  131.03854 6.0 6
  131.04948 12.0 12
  133.02969 8.0 8
  135.04353 278.0 278
  136.04395 7.0 7
  136.04938 11.0 11
  139.05205 6.0 6
  141.06042 23.0 23
  143.04401 9.0 9
  143.05528 10.0 10
  144.05624 6.0 6
  145.0639 32.0 32
  145.07477 8.0 8
  150.47623 6.0 6
  153.0607 13.0 13
  153.07008 26.0 26
  153.96585 11.0 11
  154.06813 5.0 5
  154.07571 9.0 9
  154.08409 6.0 6
  155.07205 8.0 8
  155.08725 8.0 8
  157.06274 9.0 9
  157.07184 18.0 18
  157.77345 10.0 10
  159.06866 5.0 5
  159.07573 6.0 6
  160.05414 6.0 6
  160.08731 8.0 8
  163.05132 10.0 10
  164.0576 19.0 19
  165.06258 65.0 65
  165.07071 87.0 87
  166.05519 5.0 5
  166.07036 9.0 9
  166.07777 14.0 14
  171.23689 6.0 6
  173.0609 6.0 6
  181.07039 29.0 29
  181.08073 5.0 5
  181.49954 6.0 6
  182.06078 12.0 12
  182.07957 6.0 6
  183.07889 37.0 37
  184.04538 7.0 7
  185.05986 5.0 5
  186.96674 13.0 13
  187.39507 7.0 7
  191.04515 6.0 6
  193.06642 31.0 31
  194.06102 5.0 5
  199.06499 6.0 6
  200.07964 8.0 8
  200.09042 5.0 5
  201.06265 6.0 6
  201.09569 21.0 21
  210.0703 10.0 10
  211.06551 14.0 14
  211.07867 19.0 19
  212.0892 6.0 6
  214.05168 6.0 6
  218.55786 9.0 9
  227.04791 8.0 8
  227.07169 34.0 34
  227.09727 5.0 5
  228.07594 121.0 121
  229.00243 8.0 8
  229.05391 8.0 8
  229.08681 1000.0 999
  229.11153 6.0 6
  229.15036 6.0 6
//