Spectrum FiehnHILIC001132 for Creatinine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
DDRJAANPRJIHGJ-UHFFFAOYSA-N
C4H7N3O
113.058911844
N=C1N=C(O)CN1C
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

Mass Spectral Metadata

NameValue
M + 0
824
negative
HCD (NCE 20-30-40%)
4.916283
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.1784600816538719
0.0996004679862292
112.0504
[M-H]-
11.029358217310074 ppm
-0.0012358439999928805 Da