Spectrum VF-NPL-QEHF000817 for N-acetylphenylalanine

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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)
C11H13NO3
207.08954327599997
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_13_p22_D05_POS_QEHF_10.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.88798221120915
0.6832577524175037
230.0787506103516
[M+Na]+
2.4455350478108633 ppm
-5.626656483741499E-4 Da