ACCESSION: MSBNK-RIKEN-PR302590
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$SPLASH: splash10-066r-2900000000-cf98b465c9f3b6036044
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.51803 45.0 45
  65.04053 28.0 28
  77.03573 123.0 123
  77.04124 75.0 75
  79.04694 34.0 34
  82.04082 64.0 64
  91.01694 31.0 31
  91.05375 299.0 299
  91.0592 269.0 269
  99.30676 126.0 126
  103.05671 36.0 36
  105.03426 31.0 31
  107.04895 964.0 963
  107.87703 30.0 30
  108.04975 110.0 110
  108.05563 39.0 39
  110.97997 28.0 28
  111.55363 31.0 31
  115.05222 103.0 103
  115.54656 36.0 36
  118.04299 79.0 79
  118.07028 33.0 33
  119.04488 151.0 151
  120.04185 30.0 30
  120.05473 182.0 182
  120.06261 39.0 39
  123.0373 40.0 40
  127.05669 51.0 51
  127.06265 48.0 48
  128.06087 93.0 93
  129.07231 31.0 31
  130.0825 28.0 28
  133.03014 28.0 28
  134.03822 40.0 40
  135.04305 30.0 30
  135.04906 37.0 37
  136.0527 95.0 95
  141.04967 34.0 34
  141.06425 34.0 34
  141.07179 62.0 62
  145.05629 34.0 34
  151.04752 54.0 54
  152.05936 48.0 48
  153.06593 95.0 95
  154.06956 39.0 39
  155.08531 64.0 64
  165.05067 37.0 37
  165.07095 1000.0 999
  166.06458 39.0 39
  166.07553 117.0 117
  168.06964 28.0 28
  171.05692 48.0 48
  181.05078 42.0 42
  181.05911 168.0 168
  181.06799 138.0 138
  182.07375 67.0 67
  183.08121 40.0 40
  195.08115 26.0 26
  199.06528 26.0 26
  201.1015 56.0 56
  210.0575 33.0 33
  211.06906 92.0 92
//