Spectrum KO001176 for Ile

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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/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
AGPKZVBTJJNPAG-WHFBIAKZSA-N
C6H13NO2
131.094628656
O=C(O)C(N)C(C)CC

Mass Spectral Metadata

NameValue
KO001176
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 I008
131.09463
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.14956363596015176
0.06018883484935411
130
[M-H]-
671.9435076923639 ppm
-0.0873526560000073 Da