Spectrum UF414703 for Amantadine

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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/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
DKNWSYNQZKUICI-UHFFFAOYSA-N
C10H17N
151.136099544
NC12CC3CC(CC(C3)C1)C2

Mass Spectral Metadata

NameValue
[M+H]+
UF414703
2017.01.05
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
151.1361
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
35 (nominal)
15000
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
200 uL/min
15.657 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.2.1
positive
0.0
NaN
152.1434
4.400742983106632 ppm
-6.695439999759856E-4 Da