ACCESSION: MSBNK-RIKEN-PR306273
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$SPLASH: splash10-0006-0900000000-a297ddf3bb30362c7e22
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  115.05412 219.0 219
  116.02947 14.0 14
  117.03355 61.0 61
  118.03542 9.0 9
  119.04905 52.0 52
  120.05038 30.0 30
  128.05951 10.0 10
  129.06998 21.0 21
  131.04803 12.0 12
  141.03868 17.0 17
  142.02988 11.0 11
  142.04205 20.0 20
  142.70351 14.0 14
  143.04945 1000.0 999
  144.05341 187.0 187
  145.0278 14.0 14
  145.03357 12.0 12
  145.05151 23.0 23
  154.03912 11.0 11
  155.08737 15.0 15
  156.06059 68.0 68
  157.05537 15.0 15
  157.06679 41.0 41
  158.03912 13.0 13
  159.08099 11.0 11
  160.07736 10.0 10
  167.04684 21.0 21
  167.05626 9.0 9
  169.0667 15.0 15
  171.04788 14.0 14
  180.05927 9.0 9
  181.05106 12.0 12
  181.06482 111.0 111
  182.06572 57.0 57
  182.07788 24.0 24
  183.04341 26.0 26
  183.08353 16.0 16
  184.05646 12.0 12
  185.05949 68.0 68
  227.06189 16.0 16
//