Spectrum FiehnHILIC000228 for Bisoprolol

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
VHYCDWMUTMEGQY-UHFFFAOYSA-N
C18H31NO4
325.225308472
OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

Mass Spectral Metadata

NameValue
M + 0
3.471033
positive
HCD (NCE 20-30-40%)
584
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)
1.7771837780485589
0.5521131832171026
326.2323
[M+H]+
2.999310613895945 ppm
-9.784719999856861E-4 Da