Spectrum FiehnHILIC000168 for Alanine

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
QNAYBMKLOCPYGJ-REOHCLBHSA-N
C3H7NO2
89.047678464
O=C(O)C(N)C
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1463
8.04985
positive
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)
1.3148548206183974
0.8169652339243222
90.05543
[M+H]+
2.4258837029547826 ppm
-2.184639999995852E-4 Da