MassBank of North America

Spectrum VF-NPL-LTQ007403 for Cystine

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-03di-0390000000-7e58bf5cc0c234aa9eb0
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/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
molecular formula Create New Query Add to Query	C6H12N2O4S2
total exact mass Create New Query Add to Query	240.023848864
SMILES Create New Query Add to Query	O=C(O)C(N)CSSCC(N)C(=O)O
InChIKey Create New Query Add to Query	LEVWYRKDKASIDU-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
ionization mode Create New Query Add to Query	negative
raw filename Create New Query Add to Query	NP_UC_2052_p01_D08_01_NEG_iTree_02.raw
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	0.5666151696093364
normalized entropy Create New Query Add to Query	0.8174528952878486
precursor m/z Create New Query Add to Query	239.10388003262605
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	365.14325327605343 ppm
mass error Create New Query Add to Query	0.08730716862604027 Da