ACCESSION: MSBNK-RIKEN-PR308329
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$SPLASH: splash10-0002-0930000000-cc213482ba81da9d4ed4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  108.72848 10.0 10
  117.03498 9.0 9
  141.06528 9.0 9
  145.0692 10.0 10
  151.05431 12.0 12
  153.07576 9.0 9
  155.04422 9.0 9
  157.06345 35.0 35
  159.04892 9.0 9
  163.29774 11.0 11
  165.21208 10.0 10
  167.04979 27.0 27
  168.05792 9.0 9
  169.06445 251.0 251
  170.06584 67.0 67
  179.04068 22.0 22
  179.0511 52.0 52
  180.05261 47.0 47
  180.06804 9.0 9
  181.05461 18.0 18
  181.06686 74.0 74
  182.02951 9.0 9
  182.04611 10.0 10
  182.06204 9.0 9
  182.07205 22.0 22
  182.07921 11.0 11
  183.03267 9.0 9
  183.04161 9.0 9
  183.06392 9.0 9
  187.16612 9.0 9
  193.06314 9.0 9
  195.04082 15.0 15
  195.15544 12.0 12
  196.04008 9.0 9
  196.05513 164.0 164
  197.04156 20.0 20
  197.05952 1000.0 999
  197.09697 10.0 10
  198.04567 12.0 12
  198.05682 75.0 75
  198.06622 87.0 87
  199.06534 19.0 19
  200.06796 19.0 19
  207.03979 10.0 10
  209.05695 54.0 54
  211.06537 17.0 17
  211.07541 52.0 52
  212.07916 9.0 9
  221.0609 9.0 9
  224.04721 195.0 195
  225.04857 52.0 52
  225.06001 44.0 44
  226.05606 13.0 13
  237.0612 9.0 9
  239.06982 313.0 313
  240.07335 94.0 94
  240.08447 18.0 18
  241.0721 9.0 9
//