Spectrum HB002589 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
HB002589
2020.02.20
Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
CC0
Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
188.095
6650 QTOF Agilent
LC-ESI-QTOF
MS2
ESI
CID
5 eV
3600
50/50
300 uL/min
water
methanol
positive
0.9456119748269146
0.5875417544978663
189.1023
[M+H]+
3.347415657977531 ppm
-6.330039999795645E-4 Da