MassBank of North America

Spectrum VF-NPL-LTQ000055 for L-kynurenine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-001i-0291000000-5d7d9425fd04370b0862
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 oxygen compounds
  - Class
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    Organooxygen compounds
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      Carbonyl compounds
      - Intermediate Parent 1
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        Ketones
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        Aryl ketones
        Intermediate Parent 3
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        Phenylketones

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
molecular formula Create New Query Add to Query	C10H12N2O3
total exact mass Create New Query Add to Query	208.08479224399997
SMILES Create New Query Add to Query	O=C(O)C(N)CC(=O)C=1C=CC=CC1N
InChIKey Create New Query Add to Query	YGPSJZOEDVAXAB-QMMMGPOBSA-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	120_120_iTree_POS_08162014_24.raw
ionization mode Create New Query Add to Query	positive
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	1.2091030557066842
normalized entropy Create New Query Add to Query	0.6748132639854851
precursor m/z Create New Query Add to Query	416.9278622581845
mass accuracy Create New Query Add to Query	503325.3111883267 ppm
mass error Create New Query Add to Query	209.85034601418454 Da