MassBank Record: PS089103

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(cis,trans)-Farnesyl acetate , 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate; LC-ESI-QQ; MS2

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

ACCESSION: PS089103
RECORD_TITLE: (cis,trans)-Farnesyl acetate , 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate; 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 S0341
COMMENT: Source compound Wako/Avocado , 508-68752/A19778 .
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$NAME: (cis,trans)-Farnesyl acetate
CH$NAME: 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
CH$NAME: 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Farnesyl acetate
CH$FORMULA: C17H28O2
CH$EXACT_MASS: 264.4089999999999918145476840436458587646484375
CH$SMILES: CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
CH$IUPAC: InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3
CH$LINK: CAS 29548-30-9
CH$LINK: INCHIKEY ZGIGZINMAOQWLX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:638500

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 264.3

PK$SPLASH: splash10-0a4i-0190000000-993cdbf7dc57d9fa45f2
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  104.0 7273.0 83
  184.0 6792.0 77
  206.0 6150.0 70
  207.0 87790.0 999
//