Spectrum MoNA033455 for ASP-PHE

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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
YZQCXOFQZKCETR-UWVGGRQHSA-N
C13H16N2O5
280.105921612
O=C(O)CC(N)C(O)=NC(C(=O)O)CC=1C=CC=CC1
InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
MS2
Agilent qTOF 6545
C13H16N2O5
positive
10 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.5216516857798545
0.7211915436905967
281.1131976
[M+H]+
2.4687990671439985 ppm
-6.940119999967465E-4 Da