Spectrum PS115202 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
117.078
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
PS115202
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
20
Q
CENTROID
[M+H]+
MS2
positive
1.2023856077199246
0.7470841828880785
118.12
[M+H]+
279.8121232645252 ppm
0.03305140800000572 Da