ACCESSION: MSBNK-RIKEN-PR304192
RECORD_TITLE: alpha,beta-Dihydroresveratrol; 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$NAME: alpha,beta-Dihydroresveratrol
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.263
CH$SMILES: OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1
CH$IUPAC: InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
CH$LINK: INCHIKEY HITJFUSPLYBJPE-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 5.145717
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 231.1015708

PK$SPLASH: splash10-0a4i-3900000000-69c3abd09c78df3e7b7d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  65.02802 10.0 10
  65.03673 14.0 14
  65.04099 8.0 8
  66.04515 11.0 11
  68.99619 49.0 49
  69.00234 9.0 9
  69.03516 10.0 10
  76.95693 8.0 8
  77.03235 8.0 8
  77.03917 82.0 82
  78.04176 13.0 13
  79.04922 13.0 13
  79.05491 29.0 29
  80.05518 10.0 10
  81.07057 31.0 31
  81.07643 20.0 20
  89.38793 12.0 12
  91.05429 277.0 277
  92.05191 12.0 12
  93.02769 17.0 17
  93.0495 13.0 13
  93.06799 128.0 128
  94.03387 8.0 8
  94.03976 20.0 20
  95.05032 31.0 31
  96.05665 10.0 10
  103.0554 187.0 187
  103.67474 8.0 8
  104.05048 9.0 9
  107.02884 10.0 10
  107.04916 1000.0 999
  107.23003 9.0 9
  108.05239 48.0 48
  109.06258 112.0 112
  109.16737 9.0 9
  110.03881 18.0 18
  110.07046 9.0 9
  119.04189 34.0 34
  119.04739 70.0 70
  120.04459 10.0 10
  121.06287 190.0 190
  122.0687 9.0 9
  123.04114 10.0 10
  136.82365 9.0 9
  136.89487 8.0 8
  136.92285 9.0 9
  137.0592 142.0 142
  137.0652 46.0 46
  138.06783 20.0 20
  144.06195 14.0 14
  147.03815 12.0 12
  147.07571 10.0 10
  165.06949 9.0 9
  166.07002 9.0 9
  195.06783 11.0 11
//