Spectrum PS035803 for Thymidine-5'-monophosphate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
322.056
C10H15N2O8P
322.05660206999994
O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)O)C(O)C2
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
GYOZYWVXFNDGLU-XLPZGREQSA-N

Mass Spectral Metadata

NameValue
PS035803
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
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
TQD, Waters
Flow-injection QqQ/MS
ESI
[M+H]+
666.3818671122018 ppm
Q
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
0.5391560928940274
0.7778378214832827
323.28
0.21542793000003257 Da