Spectrum KO002505 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
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
KWIUHFFTVRNATP-UHFFFAOYSA-N
C5H11NO2
117.078978592
O=C([O-])C[N+](C)(C)C

Mass Spectral Metadata

NameValue
KO002505
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID B047
117.07898
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
0.4629787948329676
0.15723837311922667
119
[M+H]+
7672.700907563035 ppm
0.9130514080000012 Da