ACCESSION: MSBNK-RIKEN_ReSpect-PS125802
RECORD_TITLE: 8-Methyltocotrienol, (R)-delta-Tocotrienol, delta-Tocotrienol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako/Cayman Chemical Co, 10008513.
COMMENT: PRIMe compound in-house ID V0132
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: KEGG C14156
CH$LINK: PUBCHEM CID:5282350
CH$LINK: INCHIKEY ODADKLYLWWCHNB-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 397.58

PK$SPLASH: splash10-0002-0209000000-9334d5f0291fd98169df
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  107.0 3445.0 61
  137.0 8001.0 143
  175.0 3666.0 65
  190.0 4452.0 79
  191.0 3582.0 64
  247.0 4369.0 78
  396.0 6003.0 107
  397.0 56075.0 999
  398.0 11716.0 209
//