Spectrum FiehnHILIC000222 for Betaxolol

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
NWIUTZDMDHAVTP-UHFFFAOYSA-N
C18H29NO3
307.21474378799996
OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

Mass Spectral Metadata

NameValue
308.2215
3.045
M + 0
positive
HCD (NCE 20-30-40%)
465
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)
2.0551404507228965
0.5571178121396592
[M+H]+
3.938038066691446 ppm
-0.0012137879999727375 Da