Spectrum HB002007 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
HB002007
2020.02.20
Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
CC0
Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
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
Orbitrap Fusion Tribrid Thermo Fisher Scientific
LC-ESI-QFT
MS2
ESI
HCD
40% (nominal)
30000
95/5
100 uL/min
water with 0.1% formic acid
acetonitrile with 0.1% formic acid
positive
3.1611849278906736
0.8256675411777958
189.1023
[M+H]+
3.347415657977531 ppm
-6.330039999795645E-4 Da