Spectrum LU066355 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
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
LU066355
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
75
17500
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
13.593 min
0.1% formic acid
methanol
1955560.980469
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.0727322422150274
0.5158751620151062
230.1299
[M-H]-
0.06012256553240818 ppm
1.3835999993716541E-5 Da