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
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CH$ LINK | PUBCHEM |
CID 10256
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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. ![]() ![]() ![]()
91
31226
61
117
66068
130
118
506939
999
145
75351
148
146
167112
329
|