Spectrum MoNA001806 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
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)
ILRYLPWNYFXEMH-UHFFFAOYSA-N
C7H14N2O4S
222.06742792799997
O=C(O)C(N)CSCCC(N)C(=O)O

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
10
C7H14N2O4S
222.06743
222.06743
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.4682157079176859
0.4275542162766485
223.075017293294
[M+H]+
1.7063080868264169 ppm
-3.806347059764903E-4 Da