| ReSpect |
ACCESSION
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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
|
| CH$ LINK | PUBCHEM |
CID 187
|
| 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. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
87
365773
125
145
166881
57
146
2906953
999
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