Spectrum CCMSLIB00005464449 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
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-JTQLQIEISA-N
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
207.089543276

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
207.09
1
MSV000084495/peak/mzXML/GNPS00006_C5_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.7932207329555558
0.24959323387820367
230.079
[M+Na]+
1.361601884508202 ppm
-3.132759999857626E-4 Da