MassBank of North America

Spectrum KO000799 for N-Formylmethionine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-004i-0900000000-a5b03aa018c68be71432
Submitter:
Yuji Kakazu

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
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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/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey Create New Query Add to Query	PYUSHNKNPOHWEZ-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H11NO3S
total exact mass Create New Query Add to Query	177.045964212
SMILES Create New Query Add to Query	O=C(O)C(N=CO)CCSC

External Identifier	Value
kegg Create New Query Add to Query	C03145

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000799
date Create New Query Add to Query	2016.01.19 (Created 2010.02.10, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID F034
exact mass Create New Query Add to Query	177.04596
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.41738496962423965
normalized entropy Create New Query Add to Query	0.167968068200811
precursor m/z Create New Query Add to Query	176
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	219.8193863636985 ppm
mass error Create New Query Add to Query	-0.038688212000010935 Da