Spectrum FiehnHILIC002324 for Selegiline

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
MEZLKOACVSPNER-LBPRGKRZSA-N
C13H17N
187.136099544
C#CCN(C)C(C)CC=1C=CC=CC1
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
119
35 eV
1.526683
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.1530138805288117
0.27049037548864857
188.1437
[M+H]+
1.9641582470975554 ppm
-3.695439999944483E-4 Da