Spectrum PT111523 for Betaine

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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
117.15
C5H11NO2
117.078978592
O=C([O-])C[N+](C)(C)C
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
KWIUHFFTVRNATP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PT111523
ESI
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
120 C
Q
Q
LOW-ENERGY CID
30 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
1.0014046481520198
0.9115177924744147
118.08677
[M+H]+
1.5123794138621915 ppm
-1.7859199999747943E-4 Da