ACCESSION: MSBNK-RIKEN-PR308326
RECORD_TITLE: trans-pterostilbene; 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$NAME: trans-pterostilbene
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₆H₁₆O₃
CH$EXACT_MASS: 256.301
CH$SMILES: COC1=CC(C=CC2=CC=C(O)C=C2)=CC(OC)=C1
CH$IUPAC: InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3
CH$LINK: INCHIKEY VLEUZFDZJKSGMX-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 8.007517
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 255.10266794783

PK$SPLASH: splash10-014j-0900000000-d91a1ff1f9c88b4f2ce4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  93.03653 168.0 168
  115.04822 105.0 105
  117.02956 84.0 84
  117.03608 80.0 80
  120.05123 80.0 80
  129.04092 97.0 97
  141.03333 290.0 290
  141.06834 185.0 185
  142.0322 84.0 84
  143.04729 261.0 261
  143.05258 151.0 151
  143.06305 88.0 88
  151.04495 76.0 76
  152.05455 84.0 84
  154.04114 80.0 80
  157.06232 164.0 164
  157.07108 88.0 88
  167.04936 340.0 340
  168.05893 235.0 235
  168.06462 80.0 80
  169.06371 1000.0 999
  170.06865 185.0 185
  179.05682 84.0 84
  180.06071 286.0 286
  184.04767 76.0 76
  195.04266 651.0 650
  196.04587 76.0 76
  196.05649 105.0 105
  197.05739 172.0 172
  208.05298 84.0 84
  208.79581 88.0 88
  224.03726 84.0 84
//