ReSpect |
ACCESSION
|
||||
![]() |
2'-Deoxyinosine-5'-triphosphate trisodium salt ; MS2; QqQ; positive; CE 40 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
Tag | Sub Tag | Data |
---|---|---|
ACCESSION | PS014904 | |
RECORD_TITLE | 2'-Deoxyinosine-5'-triphosphate trisodium salt ; MS2; QqQ; positive; CE 40 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, D0758. | |
COMMENTS | PRIMe compound in-house ID 149 | |
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-5'-triphosphate trisodium salt | |
CH$ NAME | dITP | |
CH$ NAME | 2'-Deoxy-ITP | |
CH$ COMPOUND_CLASS | CLASS1 | Other |
CH$ COMPOUND_CLASS | CLASS2 | Nucleotide |
CH$ COMPOUND_CLASS | CLASS3 | Inosine phosphate |
CH$ FORMULA | C10H15N4O13P3 | |
CH$ EXACT_MASS | 491.984 | |
CH$ LINK | CAS | 16595-02-1 |
CH$ LINK | KEGG |
C01345
![]() |
CH$ LINK | PUBCHEM |
CID 146302
![]() |
CH$ SMILES | C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | |
CH$ INCHI | InChI=1/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h11,17-18,20,22H | |
CH$ IUPAC | [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate | |
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 | 40 |
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 | 493.29 |
PK$ NUM_PEAK | 3 | |
PK$ PEAK |
m/z int. rel.int. ![]() ![]() ![]()
80
15816
207
81
76166
999
137
14368
188
|