MassBank of North America

Spectrum VF-NPL-QEHF027680 for LEVODOPA

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0f79-0900000000-317aab515f9d8a5a9858
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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
molecular formula Create New Query Add to Query	C9H11NO4
total exact mass Create New Query Add to Query	197.068807832
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C(O)=C1
InChIKey Create New Query Add to Query	WTDRDQBEARUVNC-LURJTMIESA-N

Mass Spectral Metadata

Name	Value
averaged scans Create New Query Add to Query	12
collision energy Create New Query Add to Query	45HCD
raw filename Create New Query Add to Query	NP_UC_2672_p9_H05_2.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	2.1065609549625477
normalized entropy Create New Query Add to Query	0.4262876134712786
precursor m/z Create New Query Add to Query	198.0760803222656
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.5214233504285444 ppm
mass error Create New Query Add to Query	-6.97509734408186E-4 Da