MassBank of North America

Spectrum VF-NPL-LTQ007474 for Orotic Acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0a4i-0900000000-4f00c3415bf4e4578302
Submitter:
Arpana Vaniya

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.

Kingdom
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Organic compounds
- Superclass
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  Organoheterocyclic compounds
  - Class
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    Diazines
    - Subclass
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      Pyrimidines and pyrimidine derivatives
      - Intermediate Parent 1
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        Pyrimidinecarboxylic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
molecular formula Create New Query Add to Query	C5H4N2O4
total exact mass Create New Query Add to Query	156.017106608
SMILES Create New Query Add to Query	O=C(O)C=1N=C(O)N=C(O)C1
InChIKey Create New Query Add to Query	PXQPEWDEAKTCGB-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
precursor m/z Create New Query Add to Query	195.07571861630393
raw filename Create New Query Add to Query	NP_UC_2170_p03_B03_POS_iTree_07.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.7182278587748803
normalized entropy Create New Query Add to Query	0.6537591707130963
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	205386.34071167948 ppm
mass error Create New Query Add to Query	40.065888008303915 Da