Spectrum PB000457 for Asparagine

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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/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
DCXYFEDJOCDNAF-UHFFFAOYSA-N
C4H8N2O3
132.053492116
O=C(O)C(N)CC(=N)O

Mass Spectral Metadata

NameValue
PB000457
2016.01.19 (Created 2008.01.02, modified 2013.06.04)
Boettcher C, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
132.05349
API QSTAR Pulsar i
LC-ESI-QTOF
MS2
15 eV
ESI
positive
1.650469815935603
0.6882993743131601
[M+H]+
133.061462116
0.0 ppm
0.0 Da