Spectrum PT103380 for S-Carboxymethyl-L-cysteine

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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
179.19
C5H9NO4S
179.02522876799998
O=C(O)CSCC(N)C(=O)O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
GBFLZEXEOZUWRN-VKHMYHEASA-N

Mass Spectral Metadata

NameValue
PT103380
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
1.9080338661006502
0.9175703321572015
180.03303
[M+H]+
0.9374279818566954 ppm
-1.687679999804459E-4 Da