| ReSpect |
ACCESSION
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cerulenin; MS2; QqQ; positive; CE 30 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS113003 | |
| RECORD_TITLE | cerulenin; MS2; QqQ; positive; CE 30 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 ICN, 195098. | |
| COMMENTS | PRIMe compound in-house ID V0032 | |
| 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 | cerulenin | |
| CH$ NAME | Helicocerin | |
| CH$ NAME | (2R,3S,E,E)-2,3-Epoxy-4-oxo-7,10-dodecadienamide | |
| CH$ COMPOUND_CLASS | CLASS1 | Other |
| CH$ COMPOUND_CLASS | CLASS2 | Other |
| CH$ COMPOUND_CLASS | CLASS3 | Cerulenin |
| CH$ FORMULA | C12H17NO3 | |
| CH$ EXACT_MASS | 223.12 | |
| CH$ LINK | CAS | 17397-89-6 |
| CH$ LINK | KEGG |
C12058
|
| CH$ LINK | PUBCHEM |
CID 5282054
|
| CH$ SMILES | CC=CCC=CCCC(=O)C1C(O1)C(=O)N | |
| CH$ INCHI | InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2 | |
| CH$ IUPAC | (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide | |
| 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 | 30 |
| 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 | 224.29 |
| PK$ NUM_PEAK | 5 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
73
8992
59
191
15822
105
205
7843
52
206
33914
225
207
150344
999
|
