Spectrum FiehnHILIC000233 for Bupropion

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
SNPPWIUOZRMYNY-UHFFFAOYSA-N
C13H18ClNO
239.107691876
O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

Mass Spectral Metadata

NameValue
M + 0
315
positive
HCD (NCE 20-30-40%)
2.215117
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)
1.4679370135040763
0.6121772832017711
240.1147
[M+H]+
4.005902179212601 ppm
-9.618759999909798E-4 Da