ACCESSION: MSBNK-RIKEN-PR304253
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$SMILES: COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1
CH$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/b4-3+
CH$LINK: INCHIKEY VLEUZFDZJKSGMX-ONEGZZNKSA-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 8.020467
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 257.1172208

PK$SPLASH: splash10-0a4i-0490000000-5a0836eed3d69247f4e6
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  91.05288 15.0 15
  103.05611 7.0 7
  105.06927 47.0 47
  107.05087 11.0 11
  111.04496 13.0 13
  119.04734 27.0 27
  121.03049 13.0 13
  121.06509 27.0 27
  133.06415 90.0 90
  135.04239 9.0 9
  135.07808 5.0 5
  135.08282 17.0 17
  137.05466 8.0 8
  137.06203 15.0 15
  138.06219 7.0 7
  139.07666 5.0 5
  141.06532 13.0 13
  145.06778 13.0 13
  148.05234 7.0 7
  149.05995 18.0 18
  150.06474 7.0 7
  151.07477 19.0 19
  152.06334 11.0 11
  153.06789 24.0 24
  154.07552 13.0 13
  155.08826 9.0 9
  157.06358 13.0 13
  159.07968 9.0 9
  163.07303 5.0 5
  164.07999 8.0 8
  165.06897 53.0 53
  166.07323 8.0 8
  167.08963 6.0 6
  168.0549 7.0 7
  171.0795 16.0 16
  179.08377 15.0 15
  179.09384 5.0 5
  181.06563 73.0 73
  182.06735 22.0 22
  182.07597 18.0 18
  183.07596 12.0 12
  183.08698 7.0 7
  187.07733 7.0 7
  193.06387 14.0 14
  194.07489 8.0 8
  195.08342 7.0 7
  197.0591 13.0 13
  197.0981 13.0 13
  198.09801 5.0 5
  199.07372 22.0 22
  200.08224 6.0 6
  207.07446 8.0 8
  209.06213 6.0 6
  210.06732 38.0 38
  211.07278 40.0 40
  211.08301 17.0 17
  212.07518 6.0 6
  213.09274 12.0 12
  224.08701 10.0 10
  225.08293 17.0 17
  225.09404 26.0 26
  226.09766 30.0 30
  227.07071 9.0 9
  227.10204 5.0 5
  228.07784 9.0 9
  239.10435 15.0 15
  242.08586 24.0 24
  242.09798 33.0 33
  243.09485 12.0 12
  255.09798 10.0 10
  255.10712 14.0 14
  256.10242 29.0 29
  256.10944 71.0 71
  257.11716 1000.0 999
  257.16577 8.0 8
//