Spectrum FiehnHILIC001853 for Cotinine

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  • 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
UIKROCXWUNQSPJ-VIFPVBQESA-N
C10H12N2O
176.094963004
O=C1N(C)C(C=2C=NC=CC2)CC1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
1.472083
35 eV
112
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.9987013598371086
0.3448380685256594
177.1026
[M+H]+
1.8802886010596527 ppm
-3.330039999980272E-4 Da