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MassBank Record: PS073903

(+)-delta-Tocopherol, 8-methyltocol, Vitamin E; LC-ESI-QQ; MS2

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

ACCESSION: PS073903
RECORD_TITLE: (+)-delta-Tocopherol, 8-methyltocol, Vitamin E; 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, 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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 403.58

PK$SPLASH: splash10-0a4i-0900000000-22f6633e10a09b318507
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0 2148.0 36
  83.0 5391.0 89
  97.0 3342.0 55
  104.0 8800.0 146
  105.0 60400.0 999
  110.0 3959.0 65
  120.0 2534.0 42
  121.0 12492.0 207
  129.0 2164.0 36
  137.0 28417.0 470
  267.0 2849.0 47
//

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