Spectrum PS014605 for 2'-Deoxyguanosine monohydrate

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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
267.096
C10H13N5O4
267.09675389600005
O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
YKBGVTZYEHREMT-KVQBGUIXSA-N

Mass Spectral Metadata

NameValue
PS014605
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
Q
Q
LOW-ENERGY CID
50
Q
CENTROID
[M+H]+
MS2
positive
2.4220737583491023
0.8225926145818048
268.29
[M+H]+
690.5814752691779 ppm
0.18527610399996775 Da