ACCESSION: MSBNK-RIKEN_ReSpect-PS076802
RECORD_TITLE: Contopheron, Tocophrin, Vectan, Vitamin E acetate, Econ, alpha-Tocopherol Acetate, Alfacol, 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol Acetate, (+-)-alpha-Tocopherol Acetateacid ester, alpha-Tocopherolacetic, Fertilvit, alpha-Tocopheryl acetate; 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, 202-08403 .
COMMENT: PRIMe compound in-house ID S0178
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$NAME: Contopheron
CH$NAME: Tocophrin
CH$NAME: Vectan
CH$NAME: Vitamin E acetate
CH$NAME: Econ
CH$NAME: alpha-Tocopherol Acetate
CH$NAME: Alfacol
CH$NAME: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol Acetate
CH$NAME: (+-)-alpha-Tocopherol Acetateacid ester
CH$NAME: alpha-Tocopherolacetic
CH$NAME: Fertilvit
CH$NAME: alpha-Tocopheryl acetate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₃₁H₅₂O₃
CH$EXACT_MASS: 472.754
CH$SMILES: CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
CH$IUPAC: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
CH$LINK: CAS 58-95-7
CH$LINK: KEGG D01735
CH$LINK: PUBCHEM CID:86472
CH$LINK: INCHIKEY ZAKOWWREFLAJOT-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 473.68

PK$SPLASH: splash10-05fr-0090800000-c119e9a9ba7339b68af5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  111.0 8714.0 42
  195.0 9093.0 43
  206.0 16564.0 79
  207.0 209555.0 999
  473.0 110888.0 529
  474.0 101733.0 485
  475.0 7209.0 34
//