MassBank of North America

Spectrum NUTRI-METAB-FEM-NEG001567 for 3_hydroxyanthranilic_acid

Rating: ★★★☆☆

Originally submitted to the Library consisting of analytical standards from Nutrimetabolomics Experiments analyzed with Orbitrap LTQ-XL as Nutrimetabolomics@FEM

SPLASH:
splash10-0a4i-9100000000-9732563a3cba73c208bd
Submitter:
Marynka Ulaszewska

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Benzoic acids and derivatives

Compound Metadata

Name	Value
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

Mass Spectral Metadata

Name	Value
formula Create New Query Add to Query	C7H7NO3
retention time Create New Query Add to Query	CCS:
instrumenttype Create New Query Add to Query	ESI-Orbitrap
instrument Create New Query Add to Query	Orbitrap
origin Create New Query Add to Query	GNPS-NUTRI-METAB-FEM-NEG.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.38076653883665
normalized entropy Create New Query Add to Query	0.6808984385087746
precursor m/z Create New Query Add to Query	152.035
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	2.0855987107455465 ppm
mass error Create New Query Add to Query	-3.1708399998819914E-4 Da