Spectrum MoNA001716 for LEUCINE

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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/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
ROHFNLRQFUQHCH-UHFFFAOYSA-N
C6H13NO2
131.094628656
O=C(O)C(N)CC(C)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
20
C6H13NO2
131.09463
131.09463
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.6207075527915173
0.5323355586774458
132.104644775391
[M+H]+
15.488625660933586 ppm
0.002046119390996637 Da