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MassBank Record: PS087704

dragosantol, Levomenol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol, Bisabola-1,12-dien-8-ol, alpha-bisabolol; LC-ESI-QQ; MS2

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

ACCESSION: PS087704
RECORD_TITLE: dragosantol, Levomenol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol, Bisabola-1,12-dien-8-ol, alpha-bisabolol; 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/Avocado , 521-98791/B21457 .
COMMENT: PRIMe compound in-house ID S0319
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$NAME: dragosantol
CH$NAME: Levomenol
CH$NAME: 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol
CH$NAME: Bisabola-1,12-dien-8-ol
CH$NAME: alpha-bisabolol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Sesquiterpenoid CLASS3 Bisabolol
CH$FORMULA: C15H26O
CH$EXACT_MASS: 222.372
CH$SMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
CH$IUPAC: InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
CH$LINK: CAS 515-69-5
CH$LINK: KEGG C09621
CH$LINK: PUBCHEM CID:442343
CH$LINK: INCHIKEY RGZSQWQPBWRIAQ-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 223.22

PK$SPLASH: splash10-052f-3960000000-2ece710fb1cdef250183
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0 2659.0 65
  73.0 21795.0 533
  133.0 5038.0 123
  189.0 2031.0 50
  190.0 10191.0 249
  191.0 40846.0 999
  206.0 11392.0 279
  207.0 29646.0 725
//

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