ACCESSION: MSBNK-RIKEN-PR302566
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$SPLASH: splash10-0aor-0900000000-4a18a9253dcb7a68b826
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  66.04579 51.0 51
  77.03514 37.0 37
  78.04035 45.0 45
  78.58463 33.0 33
  79.04864 25.0 25
  90.94872 25.0 25
  91.05278 221.0 221
  91.9973 34.0 34
  97.02364 69.0 69
  107.02911 54.0 54
  107.04133 152.0 152
  107.04913 1000.0 999
  108.05537 140.0 140
  109.03195 31.0 31
  111.04352 94.0 94
  115.05398 49.0 49
  117.03642 36.0 36
  119.0495 193.0 193
  120.03952 25.0 25
  120.05605 137.0 137
  121.03103 55.0 55
  128.06418 107.0 107
  129.06667 51.0 51
  129.07675 51.0 51
  131.02811 67.0 67
  131.08755 49.0 49
  133.06467 52.0 52
  135.04276 148.0 148
  136.05045 51.0 51
  136.06465 40.0 40
  137.02327 76.0 76
  141.06845 236.0 236
  142.06871 52.0 52
  143.97867 49.0 49
  144.06432 31.0 31
  148.04823 25.0 25
  152.05324 40.0 40
  152.06337 45.0 45
  153.06599 118.0 118
  153.0728 179.0 179
  154.08713 37.0 37
  155.07317 57.0 57
  155.08525 70.0 70
  155.09386 25.0 25
  157.06581 37.0 37
  164.06212 85.0 85
  165.0321 37.0 37
  165.05234 33.0 33
  165.07076 824.0 823
  165.08353 69.0 69
  166.03798 36.0 36
  166.05757 57.0 57
  166.06679 119.0 119
  166.08139 33.0 33
  167.06651 25.0 25
  167.07681 39.0 39
  168.94165 28.0 28
  169.06087 48.0 48
  169.06912 33.0 33
  175.06401 45.0 45
  181.06606 212.0 212
  182.07153 172.0 172
  194.06087 30.0 30
  194.07614 37.0 37
  197.05956 69.0 69
  210.07439 28.0 28
  214.06447 27.0 27
  227.0634 99.0 99
  229.08421 25.0 25
//