Spectrum CCMSLIB00005464439 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
2018-61-3
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
C11H13NO3
207.08954327599997
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-JTQLQIEISA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
Orbitrap
207.09
-1
MSV000084495/peak/mzXML/GNPS00006_C5_n.mzXML
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.8553284533409202
0.4873897957401693
206.082
[M-H]-
1.2969400529314283 ppm
-2.672759999882146E-4 Da