Spectrum UF413002 for Cotinine

Rating: (*)(*)(*)(*)(*)

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
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
UIKROCXWUNQSPJ-VIFPVBQESA-N
C10H12N2O
176.094963004
O=C1N(C)C(C=2C=NC=CC2)CC1

Mass Spectral Metadata

NameValue
2017.01.05
UF413002
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
176.095
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
80 (nominal)
15000
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
200 uL/min
2.635 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.2.1
positive
1.0113366182188643
0.5197242116805038
177.1022
[M+H]+
4.138875745094551 ppm
-7.330039999828841E-4 Da