Spectrum LU030304 for 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid

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/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
FQNKTJPBXAZUGC-UHFFFAOYSA-N
C18H19NO4
313.131408088
O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C=C2O)N(CC)CC

Mass Spectral Metadata

NameValue
LU030304
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
313.1314
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
17.547 min
0.1% formic acid
methanol
33978775.5
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
3.4454268406292896
0.712412325608433
314.1387
[M+H]+
2.158562444007122 ppm
-6.7808800002922E-4 Da