Spectrum KO002198 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
207.089543276
O=C(O)C(N=C(O)C)CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO002198
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
10 V
positive
2.1418120750143883
0.6024198019355483
208
[M+H]+
468.81382692308085 ppm
-0.09751327600000081 Da