| ReSpect |
ACCESSION
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Cystathionine; MS2; QqQ; positive; CE 10 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS018701 | |
| RECORD_TITLE | Cystathionine; 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, C3633. | |
| COMMENTS | PRIMe compound in-house ID 187 | |
| 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 | Cystathionine | |
| CH$ NAME | DL,DL-allo-Cystathionine | |
| CH$ NAME | S-(2-Amino-2-carboxyethyl)homocysteine | |
| CH$ COMPOUND_CLASS | CLASS1 | Amino acid |
| CH$ COMPOUND_CLASS | CLASS2 | Homocysteine |
| CH$ FORMULA | C7H14N2O4S | |
| CH$ EXACT_MASS | 222.067 | |
| CH$ LINK | CAS | 535-34-2 |
| CH$ LINK | KEGG |
C00542
|
| CH$ LINK | PUBCHEM |
CID 834
|
| CH$ SMILES | C(CSCC(C(=O)O)N)C(C(=O)O)N | |
| CH$ INCHI | InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H | |
| CH$ IUPAC | 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic 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 | 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 | 223.24 |
| 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
134
29082
52
222
64587
117
223
551376
999
|
