Spectrum FiehnHILIC000170 for Albuterol

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
NDAUXUAQIAJITI-UHFFFAOYSA-N
C13H21NO3
239.152143532
OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
5.54725
904
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)
1.2235733876429016
0.4413108146290309
240.159
[M+H]+
4.636644889448573 ppm
-0.0011135320000050797 Da