Spectrum CCMSLIB00005720739 for ORNITHINE

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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
3184-13-2
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
C5H12N2O2
132.089877624
O=C(O)C(N)CCCN
AHLPHDHHMVZTML-BYPYZUCNSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
132.09
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
0.9699343125385036
0.4984476354210807
131.082
[M-H]-
4.589676691019208 ppm
-6.016240000121797E-4 Da