Spectrum FiehnHILIC001471 for Purine

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
KDCGOANMDULRCW-UHFFFAOYSA-N
C5H4N4
120.04359612799999
N=1C=NC=2NC=NC2C1
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

Mass Spectral Metadata

NameValue
M + 0
2.446917
329
negative
HCD (NCE 20-30-40%)
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)
0.4223318382088467
0.18341638686615902
119.0349
[M-H]-
11.930349838512571 ppm
-0.00142012799999236 Da