MassBank Record: PS001805

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(+-)-alpha-Tocopherol, DL-all-rac-alpha-Tocopherol, Phytogermine, Profecundin, Denamone, Emipherol, Vitamin E, Almefrol, Waynecomycin, Syntopherol; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS001805
RECORD_TITLE: (+-)-alpha-Tocopherol, DL-all-rac-alpha-Tocopherol, Phytogermine, Profecundin, Denamone, Emipherol, Vitamin E, Almefrol, Waynecomycin, Syntopherol; 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, T3251.
COMMENT: PRIMe compound in-house ID 18
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$NAME: (+-)-alpha-Tocopherol
CH$NAME: DL-all-rac-alpha-Tocopherol
CH$NAME: Phytogermine
CH$NAME: Profecundin
CH$NAME: Denamone
CH$NAME: Emipherol
CH$NAME: Vitamin E
CH$NAME: Almefrol
CH$NAME: Waynecomycin
CH$NAME: Syntopherol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C29H50O2
CH$EXACT_MASS: 430.717
CH$SMILES: CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
CH$IUPAC: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
CH$LINK: KEGG C02477
CH$LINK: PUBCHEM CID:14985
CH$LINK: INCHIKEY GVJHHUAWPYXKBD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021355

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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 430.64

PK$SPLASH: splash10-02t9-2900000000-51ded6583db3a87de939
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0 2146.0 42
  43.0 6927.0 136
  56.0 2269.0 45
  57.0 6432.0 126
  69.0 3053.0 60
  71.0 4250.0 83
  83.0 2188.0 43
  151.0 1746.0 34
  163.0 10481.0 206
  164.0 34225.0 671
  165.0 50929.0 999
  166.0 2465.0 48
  205.0 2610.0 51
//