Spectrum FiehnHILIC000572 for N-Formylmethionine

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
PYUSHNKNPOHWEZ-YFKPBYRVSA-N
C6H11NO3S
177.04596421199997
O=C(O)C(N=CO)CCSC
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

Mass Spectral Metadata

NameValue
413
M + 0
positive
HCD (NCE 20-30-40%)
3.9653
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)
2.142368655913739
0.6741133946366114
178.0532
[M+H]+
4.123554083662341 ppm
-7.342119999691477E-4 Da