Spectrum RP016401 for Leu-Gly-Gly

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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
InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
VWHGTYCRDRBSFI-ZETCQYMHSA-N
C10H19N3O4
245.137556088
O=C(O)CN=C(O)CN=C(O)C(N)CC(C)C

Mass Spectral Metadata

NameValue
2017.10.24
RP016401
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
245.1376
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
0.806 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
1.778696240530162
0.38881062626432034
246.1448
[M+H]+
2.9498409066260867 ppm
-7.260879999932968E-4 Da