Thymidine-3',5'-cyclic monophosphate sodium salt ; MS2; QqQ; positive; CE 50 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS035605
RECORD_TITLE Thymidine-3',5'-cyclic monophosphate sodium salt ; MS2; QqQ; positive; 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, T6754.
COMMENTS PRIMe compound in-house ID 356
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 Thymidine-3',5'-cyclic monophosphate sodium salt
CH$ NAME cdTMP
CH$ NAME 3',5'-Cyclic deoxy-TMP
CH$ NAME Deoxythymidine-3',5'-cyclic monophosphate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Nucleotide
CH$ COMPOUND_CLASS CLASS3 Thymidine phosphate
CH$ FORMULA C10H13N2O7P
CH$ EXACT_MASS 304.046
CH$ LINK CAS 76567-90-3
CH$ LINK KEGG -
CH$ LINK PUBCHEM CID 5464 LinkIcon
CH$ SMILES CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O
CH$ INCHI InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/f/h11,15H
CH$ IUPAC 1-(3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-5-methylpyrimidine-2,4-dione
AC$ 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 POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 305.27
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
80
36573
254
81
143602
999
127
17719
123

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