Spectrum FIO00888 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
Natural Product; Amino acid
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
KWIUHFFTVRNATP-UHFFFAOYSA-O
[C5H12NO2]+
118.08625504409073
O=C(O)C[N+](C)(C)C

Mass Spectral Metadata

NameValue
FIO00888
2019.01.15
Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
CC BY
(c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
[Raw Data] CBA64_Betaine_pos_20eV.txt
118.086255
maXis, Bruker Daltonics
LC-ESI-QTOF
MS2
4500 V
20 eV
Nitrogen
8 l/min
200 C
CID
ESI
3.0 bar
Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
40 C
5-100%B in 10min
400ul/min
0.1% formic acid in water
Acetonitrile
local
Mass++ 2.7.4
positive
0.2663784850234801
0.3843029193428898
[M]+