| ReSpect |
ACCESSION
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Indole-3-carboxyaldehyde; MS2; QqQ; positive; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS009102 | |
| RECORD_TITLE | Indole-3-carboxyaldehyde; MS2; QqQ; positive; CE 20 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 Aldrich, 129445. | |
| COMMENTS | PRIMe compound in-house ID 91 | |
| 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 | Indole-3-carboxyaldehyde | |
| CH$ NAME | Indole-3-aldehyde | |
| CH$ NAME | 3-Formylindole | |
| CH$ NAME | 1H-indole-3-carbaldehyde | |
| CH$ NAME | beta-Indolylaldehyde | |
| CH$ NAME | Indole-3-carboxaldehyde | |
| CH$ COMPOUND_CLASS | CLASS1 | Alkaloid |
| CH$ COMPOUND_CLASS | CLASS2 | Indole |
| CH$ COMPOUND_CLASS | CLASS3 | Indole |
| CH$ FORMULA | C9H7NO | |
| CH$ EXACT_MASS | 145.052 | |
| CH$ LINK | CAS | 487-89-8 |
| CH$ LINK | KEGG |
C08493
|
| CH$ LINK | PUBCHEM |
CID 10256
|
| CH$ SMILES | C1=CC=C2C(=C1)C(=CN2)C=O | |
| CH$ INCHI | InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H | |
| CH$ IUPAC | 1H-indole-3-carbaldehyde | |
| 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 | 20 |
| 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 | 146.12 |
| 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
91
31226
61
117
66068
130
118
506939
999
145
75351
148
146
167112
329
|
