Spectrum LU066302 for 4-Dimethylaminoantipyrine

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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/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
C13H17N3O
231.137162164
O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)C

Mass Spectral Metadata

NameValue
LU066302
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
231.1372
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
8.629 min
0.1% formic acid
methanol
27889324.59375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.4703580628912163
0.6452309858939939
232.1444
[M+H]+
3.15391626935066 ppm
-7.321639999986473E-4 Da