Spectrum FiehnHILIC002806 for Loxoprofen

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
YMBXTVYHTMGZDW-UHFFFAOYSA-N
C15H18O3
246.12559443599997
O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
1.092117
96
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.5535361506032461
0.9652662824710593
245.1173
[M-H]-
4.154892371861117 ppm
-0.0010184359999811932 Da