MassBank of North America

Spectrum FiehnHILIC000676 for Phenylacetylglycine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0006-9800000000-a982d12a420757e9bad8
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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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	UTYVDVLMYQPLQB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H11NO3
total exact mass Create New Query Add to Query	193.07389321199997
SMILES Create New Query Add to Query	O=C(O)CN=C(O)CC=1C=CC=CC1
InChI Create New Query Add to Query	InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
retention time Create New Query Add to Query	2.879133
scan number Create New Query Add to Query	481
instrument type Create New Query Add to Query	LC-ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
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	1.2372300621033019
normalized entropy Create New Query Add to Query	0.4568711693748269
precursor m/z Create New Query Add to Query	194.0811
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.9324385526524472 ppm
mass error Create New Query Add to Query	-7.632119999811948E-4 Da