Spectrum KO002199 for N-Acetylphenylalanine

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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
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
CBQJSKKFNMDLON-JTQLQIEISA-N
C11H13NO3
207.08954327599997
O=C(O)C(N=C(O)C)CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO002199
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A067
207.08954
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
2.0397782468971632
0.5358442605244564
208
[M+H]+
468.8138269229442 ppm
-0.09751327599997239 Da