ACCESSION: MSBNK-RIKEN-PR308321
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$SPLASH: splash10-0002-0940000000-fb52e43b5efe283ee908
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  99.6482 7.0 7
  117.03985 6.0 6
  141.06586 7.0 7
  143.05019 8.0 8
  152.05292 14.0 14
  152.06526 17.0 17
  153.07571 6.0 6
  157.06067 7.0 7
  157.06825 9.0 9
  158.0686 7.0 7
  167.0463 7.0 7
  167.05687 7.0 7
  168.05865 13.0 13
  168.06993 7.0 7
  169.06487 273.0 273
  169.08508 6.0 6
  170.06671 48.0 48
  179.04343 7.0 7
  179.05621 7.0 7
  180.05376 24.0 24
  180.06026 8.0 8
  181.06818 44.0 44
  182.07199 17.0 17
  183.08441 8.0 8
  184.07486 7.0 7
  186.12575 8.0 8
  193.65904 11.0 11
  194.06978 17.0 17
  195.03528 7.0 7
  195.04411 24.0 24
  195.08165 12.0 12
  196.04352 10.0 10
  196.05075 29.0 29
  196.05836 29.0 29
  196.07823 7.0 7
  196.11844 9.0 9
  196.40161 6.0 6
  196.90886 11.0 11
  197.05995 1000.0 999
  198.06795 61.0 61
  207.04343 15.0 15
  208.0564 9.0 9
  208.11098 6.0 6
  209.06204 49.0 49
  210.06366 21.0 21
  211.07787 32.0 32
  212.0844 7.0 7
  213.08095 6.0 6
  224.04897 195.0 195
  225.04028 14.0 14
  225.05696 63.0 63
  226.07201 6.0 6
  238.0554 9.0 9
  239.05901 54.0 54
  239.07143 230.0 230
  240.07126 68.0 68
  240.08136 35.0 35
  241.08928 7.0 7
//