Spectrum PS103003 for 1,7-Dimethylxanthine

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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
Xanthine
180.064
C7H8N4O2
180.064725496
O=C1NC=2N=CN(C2C(=O)N1C)C
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
QUNWUDVFRNGTCO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS103003
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
30
Q
CENTROID
[M+H]+
MS2
positive
1.8280059475331705
0.7356437102734329
181.2
[M+H]+
702.5634878586881 ppm
0.12730450399999427 Da