MassBank of North America

Spectrum MoNA034935 for CYSTATHIONINE

Rating: ★★★★☆

SPLASH:
splash10-03e9-6910000000-16d0ebf4d8151bd35070
Submitter:
Shuo Han

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
        Intermediate Parent 3
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        Cysteine and derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	ILRYLPWNYFXEMH-WHFBIAKZSA-N
molecular formula Create New Query Add to Query	C7H14N2O4S
total exact mass Create New Query Add to Query	222.06742792800003
SMILES Create New Query Add to Query	O=C(O)C(N)CSCCC(N)C(=O)O
InChI Create New Query Add to Query	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C7H14N2O4S
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	10 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 negative method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	3.1130453298892427
normalized entropy Create New Query Add to Query	0.9065395834391229
precursor m/z Create New Query Add to Query	221.0601519
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.2666256088506077E-4 ppm
mass error Create New Query Add to Query	-2.8000044949294534E-8 Da