Spectrum FiehnHILIC001325 for Methioninesulfoxide

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
C5H11NO3S
165.045964212
O=C(O)C(N)CCS(=O)C
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
QEFRNWWLZKMPFJ-YGVKFDHGSA-N

Mass Spectral Metadata

NameValue
[M-H]-
M + 0
negative
HCD (NCE 20-30-40%)
8.514617
1519
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)
2.119024968234075
0.7479228391605478
5.414678811875437 ppm
164.0378
-8.882120000066607E-4 Da