Spectrum CCMSLIB00005720354 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
70-47-3
6267
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
C4H8N2O3
132.053492116
O=C(O)C(N)CC(=N)O
DCXYFEDJOCDNAF-REOHCLBHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
132.053
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.0013222125077363
0.7218244078014598
133.061
[M+H]+
3.472963527962658 ppm
-4.6211599999423925E-4 Da