6-Aminohexanoic acid; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS039201
RECORD_TITLE 6-Aminohexanoic acid; MS2; QqQ; positive; CE 10 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 SIGMA, A2504.
COMMENTS PRIMe compound in-house ID 392
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 6-Aminohexanoic acid
CH$ NAME EACA
CH$ NAME 6-Aca
CH$ NAME 6-Ahx
CH$ NAME ACS
CH$ NAME 6-Aminohexanoate
CH$ NAME epsilon-Amino-n-caproic acid
CH$ NAME Epsilcapramine
CH$ NAME 6-Aminocaproic acid
CH$ NAME Acepramine
CH$ NAME Caprolisin
CH$ NAME Epsilcapramin
CH$ NAME Hemocaprol
CH$ NAME epsilon-Leucin
CH$ NAME Respramin
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Carboxylic acid
CH$ COMPOUND_CLASS CLASS3 Caproic acid
CH$ FORMULA C6H13NO2
CH$ EXACT_MASS 131.094
CH$ LINK CAS 60-32-2
CH$ LINK KEGG C02378 LinkIcon
CH$ LINK PUBCHEM CID 564 LinkIcon
CH$ SMILES C(CCC(=O)O)CCN
CH$ INCHI InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
CH$ IUPAC 6-aminohexanoic acid
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 10
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 132.14
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
114
191640
140
131
105303
77
132
1365536
999

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