MassBank of North America

Spectrum CCMSLIB00000578349 for N-ACETYL-L-LEUCINE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-001i-0900000000-18d02e7d5844662f8a29
Submitter:
GNPS Team

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
cas number Create New Query Add to Query	1188-21-2
pubmed id Create New Query Add to Query	70912
molecular formula Create New Query Add to Query	C8H15NO3
total exact mass Create New Query Add to Query	173.10519333999997
SMILES Create New Query Add to Query	O=C(NC(C(=O)O)CC(C)C)C
InChI Create New Query Add to Query	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey Create New Query Add to Query	WXNXCEHXYPACJF-ZETCQYMHSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	173.105
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_6_C.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.8150243296965389
normalized entropy Create New Query Add to Query	0.2720618050189224
precursor m/z Create New Query Add to Query	172.097
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	5.330366014355016 ppm
mass error Create New Query Add to Query	-9.173399999724552E-4 Da