Spectrum AU372603 for Atrazine-Desisopropyl

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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/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
IVENSCMCQBJAKW-UHFFFAOYSA-N
C5H8ClN5
173.046822936
ClC1=NC(=N)NC(=NCC)N1

Mass Spectral Metadata

NameValue
AU372603
2015.12.08
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY-SA
Copyright (C) 2015 Department of Chemistry, University of Athens
173.0468229
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
4.6 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.0.3
positive
1.7155921434512027
0.8250254258483725
174.0541
[M+H]+
3.981152986382934 ppm
-6.929360000071938E-4 Da