Spectrum LU110304 for SR125047

Rating: (*)★(*)★(*)★(*)★(*)★

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/C22H26ClNO/c1-25-20-10-6-9-19(17-20)21-12-11-18(16-22(21)23)8-7-15-24-13-4-2-3-5-14-24/h6-12,16-17H,2-5,13-15H2,1H3/b8-7-
ZDPINFKDQWCRTF-FPLPWBNLSA-N
C22H26ClNO
355.170292132
ClC=1C=C(C=CC1C2=CC=CC(OC)=C2)C=CCN3CCCCCC3

Mass Spectral Metadata

NameValue
LU110304
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
355.1703
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
15.993 min
0.1% formic acid
methanol
24098839
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.5844361547945884
0.6214255373360491
356.1776
[M+H]+
1.8589939401079754 ppm
-6.621320000022024E-4 Da