Spectrum MoNA023961 for D-ALANINE

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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/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
QNAYBMKLOCPYGJ-UWTATZPHSA-N
C3H7NO2
89.047678464
O=C(O)C(N)C

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C3H7NO2
89.0
89.04768
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.5270975576586987
0.6145492659810713
88.04038
[M-H]-
0.25515564559191733 ppm
-2.2463999997057726E-5 Da