MassBank of North America

Spectrum FIO00668 for 3-Hydroxyanthranilic acid

Rating: ★★★★☆

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

SPLASH:
splash10-000i-0900000000-02ae2bd70b54df77aca5
Submitter:
Markus Kohlhoff

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
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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Amino acid metabolites
InChI Create New Query Add to Query	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
InChIKey Create New Query Add to Query	WJXSWCUQABXPFS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO3
total exact mass Create New Query Add to Query	153.04259308399998
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=C(O)C1N

External Identifier	Value
cas Create New Query Add to Query	548-93-6
chebi Create New Query Add to Query	15793
chemspider Create New Query Add to Query	84
kegg Create New Query Add to Query	C00632
knapsack Create New Query Add to Query	C00007568
pubchem Create New Query Add to Query	3905

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	FIO00668
date Create New Query Add to Query	2016.01.19 (Created 2014.10.02)
author Create New Query Add to Query	Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
license Create New Query Add to Query	CC BY-NC
copyright Create New Query Add to Query	(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
comment Create New Query Add to Query	[Raw Data] CBA14_3-OH-anthranili_pos_10eV_1-6_01_806.txt
exact mass Create New Query Add to Query	153.04259
instrument Create New Query Add to Query	maXis (Bruker Daltonics)
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
capillary voltage Create New Query Add to Query	4500 V
collision energy Create New Query Add to Query	10 eV
collision gas Create New Query Add to Query	Nitrogen
desolvation gas flow Create New Query Add to Query	8 l/min
desolvation temperature Create New Query Add to Query	200 C
fragmentation method Create New Query Add to Query	CID
ionization Create New Query Add to Query	ESI
nebulizer Create New Query Add to Query	2.0 bar
column Create New Query Add to Query	Shimadzu Shim-Pack C18 2.2um
column temperature Create New Query Add to Query	40 C
flow gradient Create New Query Add to Query	5-100%B in 12min
flow rate Create New Query Add to Query	200ul/min
SOLVENT A Create New Query Add to Query	0.1% formic acid in water
SOLVENT B Create New Query Add to Query	Acetonitrile
find peak Create New Query Add to Query	local
whole Create New Query Add to Query	Mass++ 2.7.2
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8342917121187501
normalized entropy Create New Query Add to Query	0.4656270701771084
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	154.05056308399998
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da