Spectrum LU094706 for 3-Amino-4-methylbenzamide

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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/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
VYBKAZXQKUFAHG-UHFFFAOYSA-N
C8H10N2O
150.07931294
N=C(O)C1=CC=C(C(N)=C1)C

Mass Spectral Metadata

NameValue
LU094706
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
150.0793
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
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
3.845 min
0.1% formic acid
methanol
5009707.015625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.5350548525893946
0.5042021807982633
151.0866
[M+H]+
4.520189083546389 ppm
-6.829399999901398E-4 Da