ACCESSION: MSBNK-RIKEN-PR304188
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$SPLASH: splash10-053i-0930000000-662131dfc05c04f36142
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  65.03745 11.0 11
  68.99855 18.0 18
  75.87894 8.0 8
  77.02988 13.0 13
  77.03927 19.0 19
  79.05303 18.0 18
  81.07084 13.0 13
  90.04113 8.0 8
  91.04674 8.0 8
  91.05411 41.0 41
  93.03363 8.0 8
  93.06696 26.0 26
  100.03487 8.0 8
  103.03486 8.0 8
  103.04671 26.0 26
  103.05671 18.0 18
  104.05437 10.0 10
  104.0593 12.0 12
  107.02837 9.0 9
  107.04872 599.0 598
  108.05347 10.0 10
  109.06144 27.0 27
  115.04881 10.0 10
  119.04904 10.0 10
  121.04433 17.0 17
  121.06382 342.0 342
  121.07264 74.0 74
  122.07046 27.0 27
  123.04179 8.0 8
  123.05074 7.0 7
  125.03182 8.0 8
  125.05799 94.0 94
  127.06863 10.0 10
  137.05934 979.0 978
  138.05374 9.0 9
  138.06583 116.0 116
  138.6068 8.0 8
  139.06007 8.0 8
  139.06914 8.0 8
  161.06442 10.0 10
  169.08485 12.0 12
  176.42635 11.0 11
  185.08347 8.0 8
  189.0938 15.0 15
  212.09087 7.0 7
  213.08572 15.0 15
  227.08035 7.0 7
  230.71466 7.0 7
  231.07535 9.0 9
  231.10278 1000.0 999
//