| ReSpect |
ACCESSION
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Caffeic acid; MS2; QqQ; negative; CE 30 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS044609 | |
| RECORD_TITLE | Caffeic acid; MS2; QqQ; negative; 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 EXTRASYNTHESE S.A, 6018. | |
| COMMENTS | PRIMe compound in-house ID H0054 | |
| 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 | Caffeic acid | |
| CH$ NAME | trans-Caffeate | |
| CH$ NAME | 3,4-Dihydroxycinnamic acid | |
| CH$ NAME | 3,4-Dihydroxybenzeneacrylic acid | |
| CH$ NAME | 3-(3,4-Dihydroxyphenyl)propenoic acid | |
| CH$ COMPOUND_CLASS | CLASS1 | Phenylpropanoid |
| CH$ COMPOUND_CLASS | CLASS2 | Phenylpropanoid monomer |
| CH$ COMPOUND_CLASS | CLASS3 | Caffeic acid |
| CH$ FORMULA | C9H8O4 | |
| CH$ EXACT_MASS | 180.042 | |
| CH$ LINK | CAS | 501-16-6 |
| CH$ LINK | KEGG |
C01197
|
| CH$ LINK | PUBCHEM |
CID 689043
|
| CH$ SMILES | C1=CC(=C(C=C1C=CC(=O)O)O)O | |
| CH$ INCHI | InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H | |
| CH$ IUPAC | (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic 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 | 30 |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | Q |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | CENTROID |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 179.14 |
| PK$ NUM_PEAK | 2 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
134
38518
336
135
114398
999
|
