Spectrum PM002701 for N-acetyltryptophan

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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
246.1
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
DZTHIGRZJZPRDV-UHFFFAOYSA-N
C13H14N2O3
246.10044230799997
O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21

Mass Spectral Metadata

NameValue
PM002701
Lioe H, O'Hair RA, & Reid GE
Copyright(C) 2012 Plant Science Center, RIKEN
CH3CN/H2O/CH3COOH
QIT
LCQ
35%
ESI
positive
authentic sample
[M+H]+
MS2
1.0557798571635089
0.5892419575817123
247
[M+H]+
438.916226720526 ppm
-0.10841230799996993 Da