alpha-bisabolol; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS087702
RECORD_TITLE alpha-bisabolol; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Wako/Avocado , 521-98791/B21457 .
COMMENTS PRIMe compound in-house ID S0319
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME alpha-bisabolol
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$ COMPOUND_CLASS CLASS1 Terpenoid
CH$ COMPOUND_CLASS CLASS2 Sesquiterpenoid
CH$ COMPOUND_CLASS CLASS3 Bisabolol
CH$ FORMULA C15H26O
CH$ EXACT_MASS 222.198
CH$ LINK CAS 515-69-5
CH$ LINK KEGG C09621 LinkIcon
CH$ LINK PUBCHEM CID 442343 LinkIcon
CH$ SMILES CC1=CCC(CC1)C(C)(CCC=C(C)C)O
CH$ INCHI InChI=1/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/t14-,15+/m1/s1
CH$ IUPAC (2S)-6-methyl-2-[(1S)-4-methyl-1-cyclohex-3-enyl]hept-5-en-2-ol
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 223.22
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
206
60140
212
207
282256
999
222
12152
43
223
38506
136

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