Spectrum FiehnHILIC001570 for Valine

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
KZSNJWFQEVHDMF-BYPYZUCNSA-N
C5H11NO2
117.078978592
O=C(O)C(N)C(C)C
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
7.737583
negative
HCD (NCE 20-30-40%)
1270
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)
1.2044368646527772
0.6722090131727813
116.0706
[M-H]-
9.499321964349145 ppm
-0.0011025919999951839 Da