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MassBank Record: PS125803

8-Methyltocotrienol, (R)-delta-Tocotrienol, delta-Tocotrienol; LC-ESI-QQ; MS2

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

ACCESSION: PS125803
RECORD_TITLE: 8-Methyltocotrienol, (R)-delta-Tocotrienol, delta-Tocotrienol; 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/Cayman Chemical Co, 10008513.
COMMENT: PRIMe compound in-house ID V0132
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$NAME: 8-Methyltocotrienol
CH$NAME: (R)-delta-Tocotrienol
CH$NAME: delta-Tocotrienol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C27H40O2
CH$EXACT_MASS: 396.615
CH$SMILES: CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C27H40O2/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/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3
CH$LINK: CAS 25612-59-3
CH$LINK: KEGG C14156
CH$LINK: PUBCHEM CID:5282350
CH$LINK: INCHIKEY ODADKLYLWWCHNB-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 397.58

PK$SPLASH: splash10-000i-0900000000-e118cbf7fd4f485f8cbc
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  81.0 3219.0 60
  123.0 4254.0 79
  135.0 13844.0 256
  136.0 3824.0 71
  137.0 53945.0 999
  148.0 2518.0 47
  149.0 2459.0 46
  160.0 4807.0 89
  163.0 19993.0 370
  177.0 4235.0 78
//

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