ACCESSION: MSBNK-RIKEN-PR304196
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$SPLASH: splash10-0019-0930000000-e3673475453d9253f19a
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.04044 5.0 5
  67.0541 6.0 6
  68.99168 6.0 6
  68.9984 7.0 7
  77.03834 27.0 27
  78.03789 6.0 6
  81.03329 10.0 10
  81.06509 7.0 7
  91.05227 39.0 39
  92.05571 7.0 7
  93.06697 22.0 22
  93.07228 12.0 12
  94.03857 6.0 6
  94.07079 14.0 14
  103.04806 14.0 14
  103.0602 6.0 6
  104.05949 13.0 13
  106.10826 8.0 8
  107.02805 5.0 5
  107.04926 445.0 445
  108.05102 52.0 52
  108.0658 8.0 8
  109.06162 61.0 61
  110.06208 8.0 8
  110.06737 20.0 20
  111.04629 12.0 12
  118.07216 12.0 12
  119.04855 13.0 13
  121.06508 422.0 422
  122.07253 5.0 5
  123.04432 6.0 6
  123.04899 9.0 9
  125.05478 26.0 26
  125.0621 33.0 33
  126.05883 6.0 6
  126.69363 6.0 6
  134.06224 7.0 7
  137.03886 8.0 8
  137.05908 1000.0 999
  138.05188 8.0 8
  138.05997 44.0 44
  138.06767 39.0 39
  142.08952 7.0 7
  143.08203 7.0 7
  145.05676 5.0 5
  146.1754 6.0 6
  164.05389 6.0 6
  167.09015 7.0 7
  169.0661 8.0 8
  173.06201 6.0 6
  185.10083 5.0 5
  187.56377 6.0 6
  212.08228 6.0 6
  213.09161 7.0 7
  230.07942 6.0 6
  231.10138 788.0 787
  231.14848 6.0 6
//