MassBank Record: PT112560

Home Search Record Index Data Privacy Imprint


(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
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: 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 //