ACCESSION: MSBNK-RIKEN_ReSpect-PS043602
RECORD_TITLE: L-Hexahydrothymol, Menthyl alcohol, L-menthol, (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol, 5-Methyl-2-(1-methylethyl)cyclohexanol, L-p-Menthan-3-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 Nacalai-T, 21423-62.
COMMENT: PRIMe compound in-house ID H0044
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$NAME: L-Hexahydrothymol
CH$NAME: Menthyl alcohol
CH$NAME: L-menthol
CH$NAME: (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol
CH$NAME: 5-Methyl-2-(1-methylethyl)cyclohexanol
CH$NAME: L-p-Menthan-3-ol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Monoterpenoid CLASS3 Menthol
CH$FORMULA: C₁₀H₂₀O
CH$EXACT_MASS: 156.269
CH$SMILES: CC1CCC(C(C1)O)C(C)C
CH$IUPAC: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
CH$LINK: CAS 2216-51-5
CH$LINK: KEGG C00400
CH$LINK: PUBCHEM CID:16666
CH$LINK: INCHIKEY NOOLISFMXDJSKH-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 156.25

PK$SPLASH: splash10-014i-9000000000-f647da344adbdf7bfb1b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
69.0 137154.0 999
//