Spectrum PT102510 for Hypotaurine

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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
Hypotaurine
109.15
C2H7NO2S
109.019749464
O=S(O)CCN
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
VVIUBCNYACGLLV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
3.0 kV
PT102510
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
23.0 V
[M+H]+
MS2
positive
0.12439030738505502
0.17945727959907268
110.02755
[M+H]+
1.540196069033625 ppm
-1.6946399999540063E-4 Da