Spectrum FiehnHILIC001802 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
320
15 eV
positive
35 eV
3.39565
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.540446247066126
0.5363893161882398
326.2337
[M+H]+
1.2921044024695965 ppm
4.2152800000394564E-4 Da