Spectrum TUE00311 for Diethyltoluamide

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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/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
MMOXZBCLCQITDF-UHFFFAOYSA-N
C12H17NO
191.131014164
O=C(C1=CC=CC(=C1)C)N(CC)CC

Mass Spectral Metadata

NameValue
TUE00311
2015.11.27
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
191.13101
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
10.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
positive
0.9121900605775337
0.5667755515948703
192.13829
[M+H]+
3.6128353176293038 ppm
-6.941639999809013E-4 Da