ACCESSION: MSBNK-RIKEN-PR100479
RECORD_TITLE: delta-Tocotrienol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: delta-Tocotrienol
CH$NAME: 8-Methyltocotrienol
CH$NAME: (R)-delta-Tocotrienol
CH$COMPOUND_CLASS: Prenol Lipids
CH$FORMULA: C₂₇H₄₀O₂
CH$EXACT_MASS: 396.30283
CH$SMILES: C([C@@]2(C)CCC=[C@](C)CCC=[C@](C)CCC=C(C)C)Cc(c1O2)cc(O)cc1C
CH$IUPAC: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
CH$LINK: CAS 25612-59-3
CH$LINK: CHEMSPIDER 4445515
CH$LINK: KEGG C14156
CH$LINK: LIPIDBANK VVE0021
CH$LINK: PUBCHEM CID:5282350
CH$LINK: INCHIKEY ODADKLYLWWCHNB-LDYBVBFYSA-N
CH$LINK: COMPTOX DTXSID30180288

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 397.31061
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ot-9500000000-ff7dcfc6c06c66f42e9f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0075 2.423 96
  75.0224 1.338 53
  79.0122 1.698 68
  81.5140 2.187 87
  90.4982 6.122 244
  90.5158 3.989 159
  91.4973 1.524 61
  98.5028 1.863 74
  99.5037 25.11 999
  100.0036 3.503 139
  100.5019 8.783 349
  111.0105 12.08 481
  111.5095 1.644 65
  112.0057 4.659 185
  355.7804 1.407 56
  397.0512 1.319 52
//