ACCESSION: MSBNK-RIKEN-PR304200
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$SPLASH: splash10-0a4i-3900000000-beae1ae2e4d76b10e1ed
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  67.05516 8.0 8
  68.061 11.0 11
  69.03693 12.0 12
  77.01989 8.0 8
  77.03885 109.0 109
  78.03949 9.0 9
  78.04482 11.0 11
  78.76498 13.0 13
  79.04794 8.0 8
  79.0539 38.0 38
  79.06011 9.0 9
  80.05728 13.0 13
  81.06998 64.0 64
  81.57474 9.0 9
  82.07072 9.0 9
  82.07742 9.0 9
  91.04205 8.0 8
  91.0542 288.0 288
  92.05572 9.0 9
  92.0665 16.0 16
  93.03854 19.0 19
  93.0699 73.0 73
  94.04207 10.0 10
  94.07255 12.0 12
  95.05267 10.0 10
  101.03832 9.0 9
  102.03955 10.0 10
  103.03468 10.0 10
  103.05572 168.0 168
  104.05431 8.0 8
  104.1473 13.0 13
  107.04881 1000.0 999
  108.05147 43.0 43
  108.15876 9.0 9
  109.05643 11.0 11
  109.06703 68.0 68
  109.13071 8.0 8
  109.71938 8.0 8
  110.04308 12.0 12
  118.6491 9.0 9
  119.04802 19.0 19
  120.05078 9.0 9
  121.06383 214.0 214
  122.06036 13.0 13
  122.9996 16.0 16
  123.0407 9.0 9
  123.0463 13.0 13
  124.05222 10.0 10
  125.03348 9.0 9
  125.0625 20.0 20
  126.06165 9.0 9
  127.38626 8.0 8
  137.05923 131.0 131
  137.06795 30.0 30
  138.06828 23.0 23
  143.08778 10.0 10
  167.09163 12.0 12
  185.09023 9.0 9
//