MassBank of North America

Spectrum MT000008 for Hippuric acid

Rating: ★★★★☆

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

SPLASH:
splash10-001i-0900000000-fae7f8c300bf6943f8d5
Submitter:
Anne Evans

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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        Benzamides
        Intermediate Parent 2
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        Hippuric acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey Create New Query Add to Query	QIAFMBKCNZACKA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H9NO3
total exact mass Create New Query Add to Query	179.058243148
SMILES Create New Query Add to Query	O=C(O)CN=C(O)C=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	495-69-2
hmdb Create New Query Add to Query	HMDB00714
kegg Create New Query Add to Query	C01586

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000008
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	179.05824
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.39322814483548724
normalized entropy Create New Query Add to Query	0.17896584122147993
precursor m/z Create New Query Add to Query	178.1
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	275.31079168996115 ppm
mass error Create New Query Add to Query	0.049032851999982086 Da