Spectrum VF-NPL-QEHF000816 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
207.089543276
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
2.1400521019443386
65HCD
MX_C1_13_p22_D05_NEG_QEHF_14.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.43369407376453123
206.0822601318359
[M-H]-
0.034666565169759224 ppm
-7.1441641011915635E-6 Da