Spectrum LU080904 for 3-Amino-9-ethylcarbazole

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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/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
OXEUETBFKVCRNP-UHFFFAOYSA-N
C14H14N2
210.115698448
NC1=CC=C2C(=C1)C=3C=CC=CC3N2CC

Mass Spectral Metadata

NameValue
LU080904
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
210.1157
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
14.120 min
0.1% formic acid
methanol
6995387.15625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.5343023144212178
0.47091984430668254
211.123
[M+H]+
3.1661543270936328 ppm
-6.68447999998989E-4 Da