Spectrum HB002419 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
HB002419
2020.02.20
Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
CC0
Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, 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
LTQ Orbitrap XL Thermo Fisher Scientific
LC-ESI-ITFT
MS2
ESI
HCD
75% (nominal)
7500
Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
300 uL/min
water with 5% methanol and 0.1% acetic acid
methanol with 0.1% acetic acid
positive
3.0116607347968554
0.7958535449182798
189.1023
[M+H]+
3.347415657977531 ppm
-6.330039999795645E-4 Da