Spectrum FiehnHILIC000485 for Lipoamide

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
FCCDDURTIIUXBY-UHFFFAOYSA-N
C8H15NOS2
205.0595061
N=C(O)CCCCC1SSCC1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
148
1.25095
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)
2.111067337407426
0.6269325429051791
206.0667
[M+H]+
3.766256265548725 ppm
-7.760999999959495E-4 Da