Spectrum FiehnHILIC000585 for N-Methylparoxetine

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
MOJZPKOBKCXNKG-YJBOKZPZSA-N
C20H22FNO3
343.158371784
FC1=CC=C(C=C1)C2CCN(C)CC2COC3=CC=C4OCOC4=C3
InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
2.199933
308
positive
HCD (NCE 20-30-40%)
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)
1.376263906823197
0.390278843361599
344.165
[M+H]+
3.8986648845062315 ppm
-0.0013417839999760872 Da