MassBank of North America

Spectrum FiehnHILIC002584 for alpha-Hydroxyhippuric acid

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-00di-9000000000-eac0d478f3cd5cbe57d2
Submitter:
Megan Showalter

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
InChIKey Create New Query Add to Query	GCWCVCCEIQXUQU-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H9NO4
total exact mass Create New Query Add to Query	195.05315776799998
SMILES Create New Query Add to Query	O=C(O)C(O)N=C(O)C=1C=CC=CC1
InChI Create New Query Add to Query	InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
retention time Create New Query Add to Query	5.9667
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	negative
scan number Create New Query Add to Query	836
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	0.2794471474647843
normalized entropy Create New Query Add to Query	0.254363755391421
precursor m/z Create New Query Add to Query	194.0452
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	3.513449443699942 ppm
mass error Create New Query Add to Query	-6.81767999992644E-4 Da