Spectrum MoNA038862 for ASP-PHE

Rating: (*)★(*)★(*)★(*)★(*)☆

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
HCD (NCE 20-30-40%)
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C13H16N2O5
positive
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
2.6088661679280234
0.7280179657853303
281.1131976
[M+H]+
2.4687990671439985 ppm
-6.940119999967465E-4 Da