ACCESSION: MSBNK-RIKEN_ReSpect-PS073902
RECORD_TITLE: (+)-delta-Tocopherol, 8-methyltocol, Vitamin E; 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 SIGMA, T2028.
COMMENT: PRIMe compound in-house ID S0137
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$NAME: (+)-delta-Tocopherol
CH$NAME: 8-methyltocol
CH$NAME: Vitamin E
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₇H₄₆O₂
CH$EXACT_MASS: 402.663
CH$SMILES: CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
CH$IUPAC: InChI=1S/C27H46O2/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/h18-22,28H,7-17H2,1-6H3
CH$LINK: CAS 119-13-1
CH$LINK: KEGG C14151
CH$LINK: PUBCHEM CID:92094
CH$LINK: INCHIKEY GZIFEOYASATJEH-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 403.58

PK$SPLASH: splash10-000i-0902000000-e0525c4dab097fd565bd
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.0 28582.0 710
  121.0 3030.0 75
  127.0 2971.0 74
  136.0 3028.0 75
  137.0 40229.0 999
  232.0 2996.0 74
  386.0 3025.0 75
  387.0 17474.0 434
  403.0 8022.0 199
//