ACCESSION: MSBNK-RIKEN_ReSpect-PS088901
RECORD_TITLE: (5E)-Geranyl Acetone, (E)-2,6-Dimethyl-2,6-undecadien-10-one, Dihydropseudoionone, 6,10-dimethylundeca-5,9-dien-2-one, Geranyl-2-propanone, Geranyl acetone; 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, 324-28612 .
COMMENT: PRIMe compound in-house ID S0339
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$NAME: (5E)-Geranyl Acetone
CH$NAME: (E)-2,6-Dimethyl-2,6-undecadien-10-one
CH$NAME: Dihydropseudoionone
CH$NAME: 6,10-dimethylundeca-5,9-dien-2-one
CH$NAME: Geranyl-2-propanone
CH$NAME: Geranyl acetone
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Geranylacetone
CH$FORMULA: C₁₃H₂₂O
CH$EXACT_MASS: 194.318
CH$SMILES: CC(=CCCC(=CCCC(=O)C)C)C
CH$IUPAC: InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3
CH$LINK: CAS 3796-70-1
CH$LINK: PUBCHEM CID:1549778
CH$LINK: INCHIKEY HNZUNIKWNYHEJJ-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 195.3

PK$SPLASH: splash10-004i-0900000000-a3720df5ded74b6d4e45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0 2612.0 45
  99.0 2808.0 49
  137.0 9517.0 165
  176.0 7219.0 125
  177.0 57740.0 999
  195.0 27530.0 476
//