ACCESSION: MSBNK-RIKEN-PR304269
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$SPLASH: splash10-0a4i-0590000000-659bc40ed6e90fe57e5d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  91.05325 15.0 15
  103.0554 10.0 10
  105.07047 58.0 58
  107.05009 21.0 21
  108.05398 5.0 5
  111.04374 34.0 34
  113.06027 6.0 6
  119.04913 20.0 20
  119.05334 8.0 8
  120.05442 15.0 15
  121.02758 7.0 7
  121.06358 27.0 27
  133.06406 95.0 95
  134.06902 13.0 13
  135.04337 14.0 14
  135.07864 7.0 7
  137.05849 35.0 35
  138.06122 11.0 11
  145.06371 23.0 23
  148.05476 9.0 9
  149.05882 20.0 20
  150.06511 7.0 7
  151.07674 10.0 10
  152.0603 13.0 13
  153.06807 15.0 15
  154.08014 8.0 8
  157.06285 10.0 10
  159.07861 15.0 15
  164.08691 5.0 5
  165.06935 46.0 46
  166.07593 18.0 18
  169.09505 6.0 6
  171.07324 6.0 6
  176.0704 6.0 6
  177.06905 7.0 7
  179.08704 7.0 7
  181.0634 64.0 64
  182.07011 49.0 49
  183.0804 12.0 12
  184.05145 6.0 6
  194.07047 8.0 8
  195.075 12.0 12
  195.08176 6.0 6
  197.06116 5.0 5
  197.09474 14.0 14
  199.07411 25.0 25
  199.08307 11.0 11
  209.05684 5.0 5
  210.06131 18.0 18
  210.06851 37.0 37
  211.07469 30.0 30
  213.08302 6.0 6
  224.08313 8.0 8
  224.09381 12.0 12
  225.08893 46.0 46
  226.09549 18.0 18
  226.10481 16.0 16
  229.1201 8.0 8
  239.10904 8.0 8
  241.08189 8.0 8
  242.09749 43.0 43
  243.09653 9.0 9
  255.09497 12.0 12
  256.10919 48.0 48
  257.11725 1000.0 999
  257.16382 11.0 11
//