Spectrum FiehnHILIC002309 for Rofecoxib

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
RZJQGNCSTQAWON-UHFFFAOYSA-N
C17H14O4S
314.061279928
O=C1OCC(C=2C=CC(=CC2)S(=O)(=O)C)=C1C=3C=CC=CC3
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
0.97015
35 eV
64
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.584109094839258
0.7209591186895128
315.0691
[M+H]+
0.47585751819144223 ppm
-1.4992799998481132E-4 Da