Spectrum FiehnHILIC000221 for Betaine

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
KWIUHFFTVRNATP-UHFFFAOYSA-N
C5H11NO2
117.078978592
O=C([O-])C[N+](C)(C)C
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

Mass Spectral Metadata

NameValue
M + 0
7.136933
positive
HCD (NCE 20-30-40%)
1247
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)
1.2289115765899046
0.4656630846170608
118.0864
[M+H]+
4.645683160814756 ppm
-5.485920000012356E-4 Da