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MassBank Record: PS064101

Phytol,mixture of isomers, 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; LC-ESI-QQ; MS2

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

ACCESSION: PS064101
RECORD_TITLE: Phytol,mixture of isomers, 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; 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 Aldrich, 139912.
COMMENT: PRIMe compound in-house ID S0028
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$NAME: Phytol,mixture of isomers
CH$NAME: 3,7,11,15-Tetramethyl-2-hexadecen-1-ol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Phytol
CH$FORMULA: C20H40O
CH$EXACT_MASS: 296.539
CH$SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
CH$IUPAC: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3
CH$LINK: CAS 150-86-7
CH$LINK: KEGG C01389
CH$LINK: PUBCHEM CID:5280435
CH$LINK: INCHIKEY BOTWFXYSPFMFNR-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 297.29

PK$SPLASH: splash10-000t-0090000000-e0aeb571ef78afca5335
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  280.0 14230.0 128
  281.0 66679.0 598
  282.0 5212.0 47
  296.0 28605.0 256
  297.0 111416.0 999
//

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