ACCESSION: MSBNK-RIKEN_ReSpect-PT112580
RECORD_TITLE: (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol, 8-Methyltocotrienol, (R)-delta-Tocotrienol, delta-Tocotrienol; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
CH$NAME: 8-Methyltocotrienol
CH$NAME: (R)-delta-Tocotrienol
CH$NAME: delta-Tocotrienol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₇H₄₀O₂
CH$EXACT_MASS: 396.615
CH$SMILES: CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3
CH$LINK: CAS 25612-59-3
CH$LINK: INCHIKEY ODADKLYLWWCHNB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
  81.514 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
//