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MassBank Record: PS125701

(R)-gamma-Tocotrienol, 7,8-Dimethyltocotrienol, gamma-Tocotrienol; LC-ESI-QQ; MS2

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

ACCESSION: PS125701
RECORD_TITLE: (R)-gamma-Tocotrienol, 7,8-Dimethyltocotrienol, gamma-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, 10008494.
COMMENT: PRIMe compound in-house ID V0131
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$NAME: (R)-gamma-Tocotrienol
CH$NAME: 7,8-Dimethyltocotrienol
CH$NAME: gamma-Tocotrienol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C28H42O2
CH$EXACT_MASS: 410.642
CH$SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
CH$IUPAC: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
CH$LINK: CAS 14101-61-2
CH$LINK: KEGG C14155
CH$LINK: PUBCHEM CID:5282349
CH$LINK: INCHIKEY OTXNTMVVOOBZCV-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 411.6

PK$SPLASH: splash10-03di-0000900000-3e208cbde9b3b925b7d6
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  191.0 3993.0 34
  410.0 5865.0 50
  411.0 116290.0 999
  412.0 32728.0 281
//

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