Spectrum MoNA035589 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
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C13H16N2O5
negative
10 eV
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
Sonnenburg Lab MS2 Library C18 negative method
2.4026641309781334
0.6653887430021073
279.0986456
[M-H]-
4.299550345804236E-5 ppm
-1.1999986782029737E-8 Da