| ReSpect |
ACCESSION
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2'-Deoxyinosine; MS2; QqQ; negative; CE 50 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS014711 | |
| RECORD_TITLE | 2'-Deoxyinosine; MS2; QqQ; negative; CE 50 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, D5287. | |
| COMMENTS | PRIMe compound in-house ID 147 | |
| 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 | 2'-Deoxyinosine | |
| CH$ NAME | dI | |
| CH$ NAME | 9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine | |
| CH$ NAME | Hypoxantindeoxyriboside | |
| CH$ COMPOUND_CLASS | CLASS1 | Other |
| CH$ COMPOUND_CLASS | CLASS2 | Other |
| CH$ COMPOUND_CLASS | CLASS3 | Inosine |
| CH$ FORMULA | C10H12N4O4 | |
| CH$ EXACT_MASS | 252.085 | |
| CH$ LINK | CAS | 890-38-0 |
| CH$ LINK | KEGG |
C05512
|
| CH$ LINK | PUBCHEM |
CID 65058
|
| CH$ SMILES | C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O | |
| CH$ INCHI | InChI=1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1/f/h11H | |
| CH$ IUPAC | 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one | |
| 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 | 50 |
| 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 | 251.23 |
| PK$ NUM_PEAK | 4 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
108
5615
73
132
6736
87
134
14092
183
135
76731
999
|
