MassBank of North America

Spectrum LU069654 for Ioxynil

Rating: ★★★★★

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

SPLASH:
splash10-004i-0900000000-60cdd29cd53e20e48341
Submitter:
Anjana Elapavalore

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
    - Subclass
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      Benzonitriles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKey Create New Query Add to Query	NRXQIUSYPAHGNM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H3I2NO
total exact mass Create New Query Add to Query	370.83040971599996
SMILES Create New Query Add to Query	N#CC1=CC(I)=C(O)C(I)=C1

External Identifier	Value
cas Create New Query Add to Query	1689-83-4
chebi Create New Query Add to Query	81821
kegg Create New Query Add to Query	C18546
pubchem cid Create New Query Add to Query	15530
chemspider Create New Query Add to Query	14774

Mass Spectral Metadata

Name	Value
ionization mode Create New Query Add to Query	negative
accession Create New Query Add to Query	LU069654
date Create New Query Add to Query	2020.08.19
author Create New Query Add to Query	Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
license Create New Query Add to Query	CC0
copyright Create New Query Add to Query	Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
exact mass Create New Query Add to Query	370.8304
instrument Create New Query Add to Query	Q Exactive Orbitrap (Thermo Scientific)
instrument type Create New Query Add to Query	LC-ESI-QFT
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	HCD
collision energy Create New Query Add to Query	60
resolution Create New Query Add to Query	17500
column Create New Query Add to Query	Acquity BEH C18 1.7um, 2.1x150mm (Waters)
flow gradient Create New Query Add to Query	90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
flow rate Create New Query Add to Query	0.20 mL/min
retention time Create New Query Add to Query	17.202 min
SOLVENT A Create New Query Add to Query	0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol
precursor intensity Create New Query Add to Query	82625276.17578
recalibrate Create New Query Add to Query	loess 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 2.99.2
spectral entropy Create New Query Add to Query	0.27623709193586043
normalized entropy Create New Query Add to Query	0.11519981505009126
precursor m/z Create New Query Add to Query	369.8231
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0911679123389379 ppm
mass error Create New Query Add to Query	-3.371599996171426E-5 Da