MassBank of North America

Spectrum EMBL-MCF_spec75927 for 3-HYDROXYANTHRANILATE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-0a4i-0900000000-502e8e09fc8cd24d20c8
Submitter:
Prasad Phapale

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
molecular formula Create New Query Add to Query	C7H7NO3
monoisotopic mass Create New Query Add to Query	153.04259308
pubchem Create New Query Add to Query	86
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
total exact mass Create New Query Add to Query	153.042593084
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=C(O)C1N

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_F.mzML
standard Create New Query Add to Query	671: 3-HYDROXYANTHRANILATE
retention time Create New Query Add to Query	7.2046599
curatr spec id Create New Query Add to Query	spec75927
scan number Create New Query Add to Query	3152
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.1432784418715431
normalized entropy Create New Query Add to Query	0.35974168560460557
precursor m/z Create New Query Add to Query	152.034175432795
mass accuracy Create New Query Add to Query	7.509174840246221 ppm
mass error Create New Query Add to Query	-0.0011416512050175243 Da