MassBank Record: PS073902



 (+)-delta-Tocopherol, 8-methyltocol, Vitamin E; LC-ESI-QQ; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PS073902
RECORD_TITLE: (+)-delta-Tocopherol, 8-methyltocol, Vitamin E; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Yand Hirai MY. Plant Science Center, RIKEN, Matsuda Fand Hirai MY. Plant Science Center, RIKEN, 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 //

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