ACCESSION: MSBNK-RIKEN-PR310413
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: Annotation level-1

CH$NAME: 3,4,5-Trihydroxystilbene
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1
CH$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
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-UHFFFAOYSA-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
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 229.08592

PK$SPLASH: splash10-004i-0960000000-0e5e10a94b147e7aada3
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  79.0507 74.0 33
  91.05396 137.0 62
  91.06025 84.0 38
  107.03633 46.0 21
  107.04554 244.0 110
  107.05114 380.0 172
  108.05812 27.0 12
  108.60542 19.0 9
  109.02688 20.0 9
  110.03658 38.0 17
  111.04282 40.0 18
  115.02893 25.0 11
  116.05292 60.0 27
  119.04467 97.0 44
  119.05055 114.0 51
  119.05754 33.0 15
  120.04658 24.0 11
  120.05349 83.0 37
  120.06042 78.0 35
  120.33984 18.0 8
  121.03482 26.0 12
  121.06777 22.0 10
  123.04009 17.0 8
  123.04734 28.0 13
  129.05 22.0 10
  131.05582 30.0 14
  134.96878 21.0 9
  135.01205 18.0 8
  135.04366 648.0 293
  136.04828 155.0 70
  141.06042 18.0 8
  141.06947 17.0 8
  142.07007 34.0 15
  144.04999 17.0 8
  145.06599 17.0 8
  152.06892 24.0 11
  153.05707 31.0 14
  153.07491 25.0 11
  156.06406 30.0 14
  157.06004 18.0 8
  158.0668 17.0 8
  159.07961 25.0 11
  164.05507 40.0 18
  164.06169 98.0 44
  165.05255 27.0 12
  165.06313 88.0 40
  165.06989 74.0 33
  165.07864 24.0 11
  166.067 55.0 25
  172.0708 39.0 18
  172.80162 24.0 11
  174.10068 17.0 8
  181.0533 26.0 12
  181.0616 25.0 11
  181.07291 20.0 9
  182.06543 62.0 28
  183.04704 21.0 9
  183.0775 159.0 72
  184.08101 95.0 43
  184.09459 34.0 15
  185.06659 42.0 19
  186.06273 17.0 8
  186.07564 24.0 11
  186.95114 28.0 13
  193.06674 72.0 33
  197.05025 24.0 11
  199.06805 69.0 31
  201.0065 28.0 13
  201.07965 29.0 13
  210.05147 33.0 15
  210.06721 25.0 11
  211.07022 63.0 28
  211.07748 46.0 21
  213.95711 23.0 10
  227.06351 23.0 10
  227.07013 39.0 18
  228.06018 21.0 9
  228.08292 201.0 91
  228.48239 18.0 8
  228.58907 23.0 10
  228.82358 24.0 11
  228.99141 23.0 10
  229.01053 25.0 11
  229.08722 2213.0 999
//