MassBank Record: PS125604

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alpha-Tocotrienol, (2R,3'E,7'E)-alpha-Tocotrienol; LC-ESI-QQ; MS2

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

ACCESSION: PS125604
RECORD_TITLE: alpha-Tocotrienol, (2R,3'E,7'E)-alpha-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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID V0130
COMMENT: Source compound Wako/Cayman Chemical Co, 10008377.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: alpha-Tocotrienol
CH$NAME: (2R,3'E,7'E)-alpha-Tocotrienol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C29H44O2
CH$EXACT_MASS: 424.6689999999999827196006663143634796142578125
CH$SMILES: CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
CH$IUPAC: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3
CH$LINK: CAS 58864-81-6
CH$LINK: INCHIKEY RZFHLOLGZPDCHJ-UHFFFAOYSA-N
CH$LINK: KEGG C14153
CH$LINK: PUBCHEM CID:5282347

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 425.64

PK$SPLASH: splash10-014i-0900000000-8819d563e9143afbb96c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  163.0 3872.0 32
  164.0 6474.0 54
  165.0 119280.0 999
  205.0 4620.0 39
//