Spectrum PM002703 for Gly-Trp

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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
261.11
InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)
AJHCSUXXECOXOY-UHFFFAOYSA-N
C13H15N3O3
261.11134134
O=C(O)C(N=C(O)CN)CC1=CNC=2C=CC=CC21

Mass Spectral Metadata

NameValue
PM002703
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
1.524552810079456
0.662104872787604
262
[M+H]+
455.38679389322255 ppm
-0.1193113400000243 Da