MassBank of North America

Spectrum KO001052 for Homocystine

Rating: ★★★★☆

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

SPLASH:
splash10-014i-0190000000-dc9f97c5c65a44240b15
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKey Create New Query Add to Query	ZTVZLYBCZNMWCF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H16N2O4S2
total exact mass Create New Query Add to Query	268.055148992
SMILES Create New Query Add to Query	O=C(O)C(N)CCSSCCC(N)C(=O)O

External Identifier	Value
cas Create New Query Add to Query	462-10-2
chebi Create New Query Add to Query	17485
kegg Create New Query Add to Query	C01817
pubchem sid Create New Query Add to Query	4941

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001052
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
license Create New Query Add to Query	CC BY-NC-SA
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
comment Create New Query Add to Query	KEIO_ID H041
exact mass Create New Query Add to Query	268.05515
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	1.0825504366366294
normalized entropy Create New Query Add to Query	0.34525671619388854
precursor m/z Create New Query Add to Query	267
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	179.2995955056523 ppm
mass error Create New Query Add to Query	-0.04787299200000916 Da