ACCESSION: MSBNK-RIKEN-PR302578
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$SPLASH: splash10-004i-0960000000-e4a104be17cd75cd27b1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  77.03691 37.0 37
  82.53812 16.0 16
  91.05017 21.0 21
  91.05396 58.0 58
  92.06064 15.0 15
  95.01695 8.0 8
  95.04497 15.0 15
  105.03121 12.0 12
  106.96447 8.0 8
  107.03763 9.0 9
  107.04733 230.0 230
  107.29978 9.0 9
  108.047 10.0 10
  109.02409 15.0 15
  109.02824 29.0 29
  119.03281 10.0 10
  119.04758 97.0 97
  120.05897 16.0 16
  120.06403 14.0 14
  121.02915 47.0 47
  121.06094 18.0 18
  127.05538 15.0 15
  129.07626 14.0 14
  131.04854 11.0 11
  133.06383 12.0 12
  134.02669 10.0 10
  135.02049 14.0 14
  135.04414 291.0 291
  136.04346 23.0 23
  136.78336 11.0 11
  137.04884 10.0 10
  141.06357 8.0 8
  141.06924 9.0 9
  142.69221 10.0 10
  145.06586 38.0 38
  147.04402 15.0 15
  148.0244 11.0 11
  151.04822 21.0 21
  151.05586 15.0 15
  152.06212 12.0 12
  153.06505 71.0 71
  154.0735 13.0 13
  155.09406 9.0 9
  157.05797 46.0 46
  159.07399 13.0 13
  160.0873 11.0 11
  163.04767 8.0 8
  164.06764 8.0 8
  165.05455 11.0 11
  165.07031 64.0 64
  166.067 13.0 13
  169.07452 8.0 8
  171.04373 11.0 11
  171.07893 11.0 11
  181.05023 10.0 10
  181.06134 19.0 19
  181.07188 16.0 16
  183.07196 33.0 33
  183.07927 74.0 74
  184.09138 9.0 9
  186.95386 9.0 9
  191.97481 8.0 8
  193.05151 11.0 11
  193.06775 22.0 22
  196.04976 9.0 9
  199.0683 12.0 12
  199.08554 13.0 13
  210.06644 14.0 14
  211.06149 27.0 27
  211.07564 47.0 47
  213.05215 19.0 19
  214.07043 8.0 8
  215.06773 8.0 8
  226.67807 8.0 8
  227.0815 21.0 21
  228.0498 11.0 11
  228.07678 53.0 53
  229.0854 1000.0 999
  229.14011 8.0 8
//