Spectrum TUE00341 for Gabapentin

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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/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
UGJMXCAKCUNAIE-UHFFFAOYSA-N
C9H17NO2
171.125928784
O=C(O)CC1(CN)CCCCC1

Mass Spectral Metadata

NameValue
TUE00341
2015.11.27
1.5619139185129376
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
171.12593
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
10.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
positive
0.6089453243859454
172.13321
[M+H]+
4.001459102544572 ppm
-6.887840000047163E-4 Da