Spectrum ML000901 for 2-aminoadipic acid

CLEAN

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/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
OYIFNHCXNCRBQI-UHFFFAOYSA-N
C6H11NO4
161.068807832
O=C(O)CCCC(N)C(=O)O

Mass Spectral Metadata

NameValue
ML000901
2014.11.12
Mark Earll, Stephan Beisken, EMBL-EBI
CC BY-SA
Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
161.0688
LTQ Orbitrap Velos Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
50 % (nominal)
7500
HSS T3 1.7 um, 2x150 mm, Waters
100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
250 uL/min at 0 min, 400 uL/min at 7.5 min
1.7 min
0.2% Formic Acid
98/2/0.2 Acetonitrile/Water/Formic Acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.7.0
positive
0.951109702652117
0.5308244320661435
162.0761
[M+H]+
4.182183554565038 ppm
-6.778320000080384E-4 Da