Acetylcholine chloride; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS016301
RECORD_TITLE Acetylcholine chloride; 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-Aldrich, A6625.
COMMENTS PRIMe compound in-house ID 163
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 Acetylcholine chloride
CH$ NAME Ach
CH$ NAME 2-Acetoxyethyltrimethylammonium chloride
CH$ NAME Acetylcholinium chloride
CH$ NAME Aceolinc
CH$ NAME Arterocholine
CH$ NAME Miochol
CH$ NAME Ovisot
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Acetyl choline
CH$ FORMULA C7H16NO2
CH$ EXACT_MASS 146.118
CH$ LINK CAS 51-84-3
CH$ LINK KEGG C01996 LinkIcon
CH$ LINK PUBCHEM CID 187 LinkIcon
CH$ SMILES CC(=O)OCC[N+](C)(C)C
CH$ INCHI InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
CH$ IUPAC 2-acetyloxyethyl-trimethylazanium
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 146.18
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
87
365773
125
145
166881
57
146
2906953
999

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