ACCESSION: MSBNK-RIKEN_ReSpect-PS076806
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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 473.68

PK$SPLASH: splash10-066r-9710000000-f7921047b7d1a337bfa1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.0 3529.0 56
  43.0 16146.0 255
  54.0 2398.0 38
  55.0 13572.0 215
  56.0 2061.0 33
  57.0 18087.0 286
  68.0 2919.0 46
  69.0 20246.0 320
  70.0 2101.0 33
  71.0 10814.0 171
  83.0 15959.0 252
  85.0 3467.0 55
  97.0 8905.0 141
  111.0 3004.0 48
  119.0 2192.0 35
  137.0 2451.0 39
  147.0 4540.0 72
  149.0 3487.0 55
  153.0 2087.0 33
  164.0 25024.0 396
  165.0 63155.0 999
  206.0 3939.0 62
  207.0 10476.0 166
//