ACCESSION: MSBNK-RIKEN_ReSpect-PT112560
RECORD_TITLE: (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol, alpha-Tocotrienol, (2R,3'E,7'E)-alpha-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$NAME: (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
CH$NAME: alpha-Tocotrienol
CH$NAME: (2R,3'E,7'E)-alpha-Tocotrienol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₉H₄₄O₂
CH$EXACT_MASS: 424.669
CH$SMILES: CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
CH$IUPAC: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3
CH$LINK: CAS 58864-81-6
CH$LINK: INCHIKEY RZFHLOLGZPDCHJ-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 425.34191

PK$SPLASH: splash10-01r2-9800300000-d4d5035c7c70dc5d3917
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  90.5096 5.595 219
  90.529 3.6 141
  99.5146 25.55 999
  100.0169 2.477 97
  100.5126 7.63 298
  111.023 9.703 379
  112.0194 4.094 160
  133.068 2.315 91
  161.0636 5.596 219
  425.1541 14.15 553
//