Spectrum PR100186 for Vitamin B13

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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
Carboxylic acids
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
C5H4N2O4
156.017106608
O=C(O)C=1N=C(O)N=C(O)C1

Mass Spectral Metadata

NameValue
PR100186
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
156.01711
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
positive
1.8727204319312414
0.9623879256914285
157.02491
[M+H]+
1.061029106787443 ppm
-1.6660800000067866E-4 Da