Spectrum ML004801 for L-thialysine

Rating: (*)(*)(*)(*)(*)

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
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
GHSJKUNUIHUPDF-BYPYZUCNSA-N
C5H12N2O2S
164.061948624
O=C(O)C(N)CSCCN

Mass Spectral Metadata

NameValue
ML004801
2014.11.12
Mark Earll, Stephan Beisken, EMBL-EBI
CC BY-SA
Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
164.0619
LTQ Orbitrap Velos Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
50 % (nominal)
7500
HSS T3 1.7 um, 2x150 mm, Waters
100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
250 uL/min at 0 min, 400 uL/min at 7.5 min
1.2 min
0.2% Formic Acid
98/2/0.2 Acetonitrile/Water/Formic Acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.7.0
positive
0.5648367983627289
0.25706830525603463
165.0692
[M+H]+
4.353471150287275 ppm
-7.186240000010002E-4 Da