ACCESSION: MSBNK-RIKEN_ReSpect-PS088601
RECORD_TITLE: gamma-Terpinene, Moslene, Crithmene, 1-Methyl-4-isopropyl-1,4-cyclohexadiene, p-Mentha-1,4-diene; 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, 223190.
COMMENT: PRIMe compound in-house ID S0336
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$NAME: gamma-Terpinene
CH$NAME: Moslene
CH$NAME: Crithmene
CH$NAME: 1-Methyl-4-isopropyl-1,4-cyclohexadiene
CH$NAME: p-Mentha-1,4-diene
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Monoterpenoid CLASS3 Terpinene
CH$FORMULA: C₁₀H₁₆
CH$EXACT_MASS: 136.238
CH$SMILES: CC1=CCC(=CC1)C(C)C
CH$IUPAC: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
CH$LINK: CAS 99-85-4
CH$LINK: KEGG C09900
CH$LINK: PUBCHEM CID:7461
CH$LINK: INCHIKEY YKFLAYDHMOASIY-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 137.11

PK$SPLASH: splash10-0019-7900000000-e8eccdd1056c85decc42
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
81.0 46795.0 837
137.0 55830.0 999
//