ACCESSION: MSBNK-RIKEN_ReSpect-PS069703
RECORD_TITLE: Vitamin E(gamma), (+)-gamma-Tocopherol, 7,8-Dimethyltocol, (R,R,R)-gamma-Tocopherol; 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, T1782.
COMMENT: PRIMe compound in-house ID S0090
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$NAME: Vitamin E(gamma)
CH$NAME: (+)-gamma-Tocopherol
CH$NAME: 7,8-Dimethyltocol
CH$NAME: (R,R,R)-gamma-Tocopherol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₈H₄₈O₂
CH$EXACT_MASS: 416.69
CH$SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
CH$IUPAC: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3
CH$LINK: CAS 54-28-4
CH$LINK: KEGG C02483
CH$LINK: PUBCHEM CID:92729
CH$LINK: INCHIKEY QUEDXNHFTDJVIY-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 417.66

PK$SPLASH: splash10-0udi-1900000000-0db174c4f3b12b117164
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0 3826.0 77
  69.0 4026.0 81
  83.0 2707.0 55
  85.0 3661.0 74
  97.0 2260.0 46
  104.0 2198.0 44
  105.0 18412.0 371
  111.0 5338.0 108
  125.0 3056.0 62
  150.0 9932.0 200
  151.0 49537.0 999
  417.0 2542.0 51
//