MassBank of North America

Spectrum EQ312403 for Amantadine

Rating: ★★★★★

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-000i-0900000000-f1084780a2940c5afd1b
Submitter:
Eawag Team

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.

Kingdom
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Organic compounds
- Superclass
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  Organic nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Primary amines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
InChIKey Create New Query Add to Query	DKNWSYNQZKUICI-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H17N
total exact mass Create New Query Add to Query	151.136099544
SMILES Create New Query Add to Query	NC12CC3CC(CC(C3)C1)C2

External Identifier	Value
cas Create New Query Add to Query	768-94-5
chebi Create New Query Add to Query	2618
kegg Create New Query Add to Query	D07441
pubchem cid Create New Query Add to Query	2130
chemspider Create New Query Add to Query	2045

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ312403
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2015 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	151.1361
instrument Create New Query Add to Query	Q Exactive Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	45 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	XBridge C18 3.5um, 2.1x50mm, Waters
flow gradient Create New Query Add to Query	90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	4.6 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
deprofile Create New Query Add to Query	Spline
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.9.6
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.5679508255722561
normalized entropy Create New Query Add to Query	0.40968991976094327
precursor m/z Create New Query Add to Query	152.1434
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.400742983106632 ppm
mass error Create New Query Add to Query	-6.695439999759856E-4 Da