ACCESSION: MSBNK-RIKEN-PR310694
RECORD_TITLE: 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: Annotation level-1

CH$NAME: Dihydroresveratrol
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.263
CH$SMILES: OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2
CH$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 5.15
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 231.10157

PK$SPLASH: splash10-0019-0930000000-7c5fe5821279ef021dea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.02178 17.0 7
  56.01724 36.0 14
  68.99588 21.0 8
  77.02647 17.0 7
  77.03904 40.0 16
  79.04909 20.0 8
  79.05289 17.0 7
  81.07233 23.0 9
  91.05433 177.0 70
  91.06143 39.0 15
  93.03098 25.0 10
  93.07054 74.0 29
  94.03952 21.0 8
  103.05225 19.0 8
  103.0595 50.0 20
  105.74953 20.0 8
  107.04967 1245.0 492
  107.88854 24.0 9
  108.0489 107.0 42
  108.05878 20.0 8
  109.04894 21.0 8
  109.06463 54.0 21
  109.0746 17.0 7
  110.06662 47.0 19
  110.19305 21.0 8
  110.94829 32.0 13
  119.04646 19.0 8
  121.03275 20.0 8
  121.04649 19.0 8
  121.06516 1240.0 490
  122.06564 97.0 38
  122.07491 83.0 33
  123.04549 18.0 7
  125.06052 132.0 52
  137.05966 2530.0 999
  138.05916 120.0 47
  138.07056 87.0 34
  139.05318 19.0 8
  139.06406 24.0 9
  139.1172 24.0 9
  149.95076 22.0 9
  155.19073 23.0 9
  156.71858 19.0 8
  178.07587 17.0 7
  183.07692 21.0 8
  213.07999 21.0 8
  214.10612 22.0 9
  231.02168 28.0 11
  231.0679 19.0 8
  231.10356 2333.0 921
//