Spectrum CCMSLIB00005464481 for CYSTATHIONINE

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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.

Compound Metadata

NameValue
56-88-2
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
C7H14N2O4S
222.06742792799997
O=C(O)C(N)CSCCC(N)C(=O)O
ILRYLPWNYFXEMH-WHFBIAKZSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
222.067
1
MSV000084495/peak/mzXML/GNPS00006_D9_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.2487468802424369
0.33409771536093114
223.075
[M+H]+
1.7838305501914116 ppm
-3.979279999839491E-4 Da