Spectrum LU034705 for Phenazone

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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/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
VEQOALNAAJBPNY-UHFFFAOYSA-N
C11H12N2O
188.094963004
O=C1C=C(N(N1C=2C=CC=CC2)C)C

Mass Spectral Metadata

NameValue
LU034705
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
188.095
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
12.178 min
0.1% formic acid
methanol
45733653.4375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
3.39474941516624
0.8017628775942051
189.1022
[M+H]+
3.8762320056714525 ppm
-7.330039999828841E-4 Da