Spectrum LU104053 for 4-Cyanobenzoic 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/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
ADCUEPOHPCPMCE-UHFFFAOYSA-N
C8H5NO2
147.0320284
N#CC1=CC=C(C=C1)C(=O)O

Mass Spectral Metadata

NameValue
LU104053
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
147.032
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
13.304 min
0.1% formic acid
methanol
1220501.922852
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.1968829822395358
0.28404210211240816
146.0248
[M-H]-
0.3259720265860597 ppm
4.759999998782405E-5 Da