MassBank of North America

Spectrum FiehnHILIC001861 for Cystathionine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0019-9500000000-61b9dba0c91a1cd61da6
Submitter:
Megan Showalter

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	222.067427928
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
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
scan number Create New Query Add to Query	982
ionization mode Create New Query Add to Query	positive
retention time Create New Query Add to Query	9.475883
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	1.2487753293845827
normalized entropy Create New Query Add to Query	0.34583320906071835
precursor m/z Create New Query Add to Query	223.0764
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.492057429677377 ppm
mass error Create New Query Add to Query	0.0010020720000056826 Da