ACCESSION: MSBNK-RIKEN-PR302602
RECORD_TITLE: 3,4,5-Trihydroxystilbene; 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$NAME: 3,4,5-Trihydroxystilbene
CH$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-OWOJBTEDSA-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 5.004367
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$SPLASH: splash10-004i-0970000000-191aeae691d687ed31a0
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  77.03968 14.0 14
  79.05471 10.0 10
  91.03648 9.0 9
  91.04903 14.0 14
  91.05703 33.0 33
  95.05187 25.0 25
  103.96603 9.0 9
  107.04696 204.0 204
  108.04691 18.0 18
  109.05694 7.0 7
  111.04451 21.0 21
  117.0633 11.0 11
  118.04348 10.0 10
  119.04019 28.0 28
  119.04958 121.0 121
  120.04839 7.0 7
  120.05505 12.0 12
  120.06168 11.0 11
  121.03284 7.0 7
  124.04713 14.0 14
  128.06137 13.0 13
  133.07152 17.0 17
  135.02649 11.0 11
  135.04378 306.0 306
  136.03462 18.0 18
  136.04478 56.0 56
  136.05441 9.0 9
  137.02029 16.0 16
  140.0598 8.0 8
  141.07082 25.0 25
  141.98663 7.0 7
  144.07123 12.0 12
  145.06306 8.0 8
  148.95401 10.0 10
  153.05801 9.0 9
  153.06657 25.0 25
  153.07687 16.0 16
  153.33412 13.0 13
  155.07642 9.0 9
  158.06883 7.0 7
  159.08096 11.0 11
  164.06226 9.0 9
  165.06804 158.0 158
  165.40695 7.0 7
  166.078 14.0 14
  168.05692 29.0 29
  168.50819 8.0 8
  171.03308 7.0 7
  173.05412 9.0 9
  173.06349 10.0 10
  181.067 47.0 47
  181.07974 8.0 8
  182.06758 13.0 13
  183.06544 8.0 8
  183.08279 60.0 60
  193.06783 17.0 17
  198.05891 12.0 12
  199.08253 10.0 10
  200.45358 8.0 8
  201.08272 7.0 7
  209.04071 9.0 9
  210.06873 8.0 8
  211.07451 40.0 40
  211.45853 9.0 9
  212.07608 8.0 8
  212.08842 16.0 16
  214.24174 8.0 8
  227.0504 9.0 9
  227.06805 43.0 43
  228.0811 121.0 121
  229.05037 18.0 18
  229.08363 1000.0 999
  229.12814 9.0 9
  229.13808 13.0 13
//