Spectrum RP014611 for L-Cystathione

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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/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
ILRYLPWNYFXEMH-WHFBIAKZSA-N
C7H14N2O4S
222.067427928
O=C(O)C(N)CSCCC(N)C(=O)O

Mass Spectral Metadata

NameValue
400 uL/min
10
RP014611
2017.11.29
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
222.0674
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
0.563 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
negative
0.14141927844590782
0.12872537464272849
221.0602
[M-H]-
0.2174611259668443 ppm
4.8071999998455794E-5 Da