MassBank of North America

Spectrum AU115802 for Phenylbutazone

Rating: ★★★★★

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0006-0092000000-e77e2c9ca9127d3ecff9
Submitter:
Nikolaos Thomaidis

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.

Kingdom
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Organic compounds
- Superclass
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  Benzenoids
  - Class
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    Benzene and substituted derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKey Create New Query Add to Query	VYMDGNCVAMGZFE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C19H20N2O2
total exact mass Create New Query Add to Query	308.15247788
SMILES Create New Query Add to Query	O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCCC

External Identifier	Value
cas Create New Query Add to Query	50-33-9
kegg Create New Query Add to Query	C07440
pubchem cid Create New Query Add to Query	4781
chemspider Create New Query Add to Query	4617

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	AU115802
date Create New Query Add to Query	2015.09.23
author Create New Query Add to Query	Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Copyright (C) 2015 Department of Chemistry, University of Athens
exact mass Create New Query Add to Query	308.1524779
instrument Create New Query Add to Query	Bruker maXis Impact
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	20 eV
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
flow gradient Create New Query Add to Query	99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
flow rate Create New Query Add to Query	200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
retention time Create New Query Add to Query	3.6 min
SOLVENT A Create New Query Add to Query	water with 0.01% formic acid and 5mM ammonium formate
SOLVENT B Create New Query Add to Query	90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
recalibrate Create New Query Add to Query	identity on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.0.2
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.9979961420830346
normalized entropy Create New Query Add to Query	0.7199020425047556
precursor m/z Create New Query Add to Query	309.1598
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.0956152771934318 ppm
mass error Create New Query Add to Query	-6.478799999740659E-4 Da