ACCESSION: MSBNK-RIKEN-PR304184
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$SPLASH: splash10-0a4i-3900000000-6b4db4856e59f4136eb0
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  64.9952 9.0 9
  65.03968 10.0 10
  65.04412 11.0 11
  68.99133 11.0 11
  68.99999 24.0 24
  70.00022 8.0 8
  77.03667 91.0 91
  79.04469 8.0 8
  79.05349 41.0 41
  81.06561 9.0 9
  81.07101 9.0 9
  82.07457 11.0 11
  91.04703 30.0 30
  91.0555 257.0 257
  92.603 9.0 9
  93.06277 20.0 20
  93.06695 50.0 50
  93.0755 42.0 42
  94.04068 39.0 39
  95.04913 21.0 21
  103.05016 26.0 26
  103.05658 53.0 53
  107.02036 13.0 13
  107.04905 1000.0 999
  108.05288 85.0 85
  109.05772 38.0 38
  109.0651 94.0 94
  110.03507 17.0 17
  110.06041 12.0 12
  110.06865 28.0 28
  111.06998 8.0 8
  116.23045 8.0 8
  118.4921 8.0 8
  119.04453 20.0 20
  119.0535 11.0 11
  119.1507 9.0 9
  120.0463 8.0 8
  121.06655 159.0 159
  122.0668 15.0 15
  123.04288 10.0 10
  124.60713 9.0 9
  125.05835 38.0 38
  135.08203 8.0 8
  137.05986 133.0 133
  138.0609 18.0 18
  138.07121 8.0 8
  139.0636 8.0 8
  165.06883 11.0 11
//