ACCESSION: MSBNK-RIKEN-PR306225
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$SMILES: OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.00245
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 227.07136774783

PK$SPLASH: splash10-0006-0900000000-b9aa29cb5eea2850ee3a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  77.04154 10.0 10
  91.60561 11.0 11
  115.05296 176.0 176
  116.05565 73.0 73
  117.02766 37.0 37
  117.03404 90.0 90
  118.03638 15.0 15
  119.04918 57.0 57
  120.05241 22.0 22
  128.06177 11.0 11
  130.0396 10.0 10
  131.04613 11.0 11
  133.02995 17.0 17
  141.07202 10.0 10
  141.07715 21.0 21
  142.04462 10.0 10
  143.04929 1000.0 999
  144.05289 122.0 122
  144.05795 47.0 47
  145.05566 11.0 11
  154.06793 14.0 14
  156.0582 89.0 89
  157.06337 61.0 61
  158.06726 13.0 13
  159.07877 21.0 21
  167.04831 36.0 36
  168.05238 34.0 34
  169.05515 10.0 10
  180.05321 54.0 54
  180.56126 9.0 9
  181.06754 10.0 10
  182.07259 145.0 145
  183.04506 28.0 28
  183.08549 36.0 36
  184.05075 26.0 26
  184.08189 16.0 16
  185.05948 72.0 72
  197.06133 11.0 11
  199.08203 17.0 17
  225.0562 12.0 12
  226.06291 21.0 21
//