Spectrum FiehnHILIC001104 for Carbocysteine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
GBFLZEXEOZUWRN-VKHMYHEASA-N
C5H9NO4S
179.025228768
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

Mass Spectral Metadata

NameValue
M + 0
8.9134
negative
HCD (NCE 20-30-40%)
1453
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.28913326573452947
0.11635578574317745
178.0169
[M-H]-
5.913865481436297 ppm
-0.0010527680000222972 Da