MassBank of North America

Spectrum RP011501 for Anthranilic acid

Rating: ★★★★★

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

SPLASH:
splash10-00di-0900000000-da0a723595a3306c1c20
Submitter:
Philippe Kopplin

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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      Benzoic acids and derivatives
      - Intermediate Parent 1
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        Aminobenzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey Create New Query Add to Query	RWZYAGGXGHYGMB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO2
total exact mass Create New Query Add to Query	137.047678464
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=CC1N

External Identifier	Value
cas Create New Query Add to Query	118-92-3
chebi Create New Query Add to Query	30754
kegg Create New Query Add to Query	C00108
pubchem cid Create New Query Add to Query	227
chemspider Create New Query Add to Query	222

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP011501
date Create New Query Add to Query	2017.10.22
author Create New Query Add to Query	BGC, Helmholtz Zentrum Muenchen
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	137.0477
instrument Create New Query Add to Query	maXis plus UHR-ToF-MS, Bruker Daltonics
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	10
column Create New Query Add to Query	BEH C18 1.7um, 2.1x100mm, Waters
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
flow rate Create New Query Add to Query	400 uL/min
retention time Create New Query Add to Query	3.089 min
SOLVENT A Create New Query Add to Query	Water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	ACN with 0.1% formic acid
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.4.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.44450353473489407
normalized entropy Create New Query Add to Query	0.32064152260982337
precursor m/z Create New Query Add to Query	138.055
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.69714244318543 ppm
mass error Create New Query Add to Query	-6.484639999939645E-4 Da