Spectrum MoNA011453 for Orotic acid

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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
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Pyrimidinecarboxylic acids
C5H4N2O4
156.017106608
O=C(O)C=1N=C(O)N=C(O)C1
PXQPEWDEAKTCGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
6.622757 min
Centroid
MS-FINDER ver 3.24
NIST SRM 1950 plasma; Following Fiehn et al., 2008, Plant J; Methoxyamination, TMS silylation (MSTFA)
Center for Precision Medicine, Wake Forest School of Medicine
Biswapriya B. Misra, Michael Olivier
NIST 1950 PLASMA_EI-MS_MS FINDER ANNOTATIONS_NEW EI 08_29_2019_FINAL_AGG_2GO.msp
MS2
70 eV
positive
3.694244621185714
0.7589560297493009
213.0425
[M-CH3]+