Spectrum PR100166 for L-Homocystine

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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
Amino acids
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
ZTVZLYBCZNMWCF-WDSKDSINSA-N
C8H16N2O4S2
268.055148992
O=C(O)C(N)CCSSCCC(N)C(=O)O

Mass Spectral Metadata

NameValue
PR100166
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
268.05515
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
positive
1.696431257680569
0.772079138008377
269.06295
[M+H]+
0.6280760691837347 ppm
-1.6899199999897974E-4 Da