Spectrum LU059803 for 1,1,2-Trimethyl-1H-benzo[e]indole

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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/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
WJZSZXCWMATYFX-UHFFFAOYSA-N
C15H15N
209.12044948
N=1C=2C=CC=3C=CC=CC3C2C(C1C)(C)C

Mass Spectral Metadata

NameValue
LU059803
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
209.1204
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
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
17.412 min
0.1% formic acid
methanol
2391023.5
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.7561226248529015
0.4220000719062265
210.1277
[M+H]+
3.424013111962682 ppm
-7.194799999865609E-4 Da