Spectrum KO000096 for a-Aminoisobutyrate

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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/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
FUOOLUPWFVMBKG-UHFFFAOYSA-N
C4H9NO2
103.063328528
O=C(O)C(N)(C)C

Mass Spectral Metadata

NameValue
KO000096
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 A048
103.06333
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.0033187933119737754
0.0047880066529200245
102
[M-H]-
549.5345882352457 ppm
-0.05605252799999505 Da