Spectrum FiehnHILIC000282 for Creatine

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
CVSVTCORWBXHQV-UHFFFAOYSA-N
C4H9N3O2
131.069476528
O=C(O)CN(C(=N)N)C
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

Mass Spectral Metadata

NameValue
M + 0
1442
positive
HCD (NCE 20-30-40%)
8.0294
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)
0.9308260601171261
0.40425262152061237
132.0768
[M+H]+
4.895091340828286 ppm
-6.465280000043094E-4 Da