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MassBank Record: PS067001

8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene, alpha-Copaene, (-)-alpha-Copaene, Ylangene; LC-ESI-QQ; MS2

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

ACCESSION: PS067001
RECORD_TITLE: 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene, alpha-Copaene, (-)-alpha-Copaene, Ylangene; 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 Fluka, 27814.
COMMENT: PRIMe compound in-house ID S0058
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$NAME: 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene
CH$NAME: alpha-Copaene
CH$NAME: (-)-alpha-Copaene
CH$NAME: Ylangene
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Sesquiterpenoid CLASS3 Copaene
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.357
CH$SMILES: CC1=CCC2C3C1C2(CCC3C(C)C)C
CH$IUPAC: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3
CH$LINK: CAS 3856-25-5
CH$LINK: KEGG C09639
CH$LINK: PUBCHEM CID:442355
CH$LINK: INCHIKEY VLXDPFLIRFYIME-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 205.16

PK$SPLASH: splash10-03di-0920000000-180d5b5d068db216b8cf
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  164.0 75699.0 999
  205.0 24618.0 325
//

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