ACCESSION: MSBNK-RIKEN-PR302554
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$SPLASH: splash10-004i-0960000000-fb2f36eced25fcba944d
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  79.0507 33.0 33
  91.05396 62.0 62
  91.06025 38.0 38
  107.03633 21.0 21
  107.04554 110.0 110
  107.05114 172.0 172
  108.05812 12.0 12
  108.60542 9.0 9
  109.02688 9.0 9
  110.03658 17.0 17
  111.04282 18.0 18
  115.02893 11.0 11
  116.05292 27.0 27
  119.04467 44.0 44
  119.05055 52.0 52
  119.05754 15.0 15
  120.04658 11.0 11
  120.05349 38.0 38
  120.06042 35.0 35
  120.33984 8.0 8
  121.03482 12.0 12
  121.06777 10.0 10
  123.04009 8.0 8
  123.04734 13.0 13
  129.05 10.0 10
  131.05582 14.0 14
  134.96878 9.0 9
  135.01205 8.0 8
  135.04366 293.0 293
  136.04828 70.0 70
  141.06042 8.0 8
  141.06947 8.0 8
  142.07007 15.0 15
  144.04999 8.0 8
  145.06599 8.0 8
  152.06892 11.0 11
  153.05707 14.0 14
  153.07491 11.0 11
  156.06406 14.0 14
  157.06004 8.0 8
  158.0668 8.0 8
  159.07961 11.0 11
  164.05507 18.0 18
  164.06169 44.0 44
  165.05255 12.0 12
  165.06313 40.0 40
  165.06989 33.0 33
  165.07864 11.0 11
  166.067 25.0 25
  172.0708 18.0 18
  172.80162 11.0 11
  174.10068 8.0 8
  181.0533 12.0 12
  181.0616 11.0 11
  181.07291 9.0 9
  182.06543 28.0 28
  183.04704 9.0 9
  183.0775 72.0 72
  184.08101 43.0 43
  184.09459 15.0 15
  185.06659 19.0 19
  186.06273 8.0 8
  186.07564 11.0 11
  186.95114 13.0 13
  193.06674 33.0 33
  197.05025 11.0 11
  199.06805 31.0 31
  201.0065 13.0 13
  201.07965 13.0 13
  210.05147 15.0 15
  210.06721 11.0 11
  211.07022 28.0 28
  211.07748 21.0 21
  213.95711 10.0 10
  227.06351 10.0 10
  227.07013 18.0 18
  228.06018 9.0 9
  228.08292 91.0 91
  228.48239 8.0 8
  228.58907 10.0 10
  228.82358 11.0 11
  228.99141 10.0 10
  229.01053 11.0 11
  229.08722 1000.0 999
//