Spectrum PT203170 for Orotic acid ,Anhydrous

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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
Vitamin
156.1
C5H4N2O4
156.017106608
O=C1C=C(NC(=O)N1)C(=O)O
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
PXQPEWDEAKTCGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
Ramp 5-45 V
PT203170
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
0.1777860215584068
0.25649101164169186
155.00931
[M-H]-
3.3585595601735747 ppm
-5.206080000164093E-4 Da