Spectrum RP016013 for N-Alpha-Acetyl-Ornithine

Rating: (*)★(*)★(*)★(*)★(*)★

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/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
JRLGPAXAGHMNOL-LURJTMIESA-N
C7H14N2O3
174.100442308
O=C(O)C(N=C(O)C)CCCN

Mass Spectral Metadata

NameValue
RP016013
2017.11.29
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
174.1004
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
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
0.604 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
negative
1.0222400142985828
0.9304829600421491
173.0932
[M-H]-
0.1946465833906254 ppm
3.36919999881502E-5 Da