MassBank of North America

Spectrum VF-NPL-LTQ000452 for N-(2-Furoyl)glycine

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-014i-9000000000-0d865827c406d1933d03
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
molecular formula Create New Query Add to Query	C7H7NO4
total exact mass Create New Query Add to Query	169.037507704
SMILES Create New Query Add to Query	O=C(O)CNC(=O)C=1OC=CC1
InChIKey Create New Query Add to Query	KSPQDMRTZZYQLM-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	M-H
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	EXPO_A9_10ppm_NEG_iTree_1.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	168.03812537560097
mass accuracy Create New Query Add to Query	46.97548001865428 ppm
mass error Create New Query Add to Query	0.007893671600953667 Da