MassBank of North America

Spectrum EQ362701 for Lacosamide

Rating: ★★★★★

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

SPLASH:
splash10-0a4l-1900000000-9e7a22f1c899d478352a
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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKey Create New Query Add to Query	VPPJLAIAVCUEMN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H18N2O3
total exact mass Create New Query Add to Query	250.13174243599997
SMILES Create New Query Add to Query	OC(=NC(C(O)=NCC=1C=CC=CC1)COC)C

External Identifier	Value
cas Create New Query Add to Query	175481-36-4
pubchem cid Create New Query Add to Query	21634109
chemspider Create New Query Add to Query	10266281

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ362701
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
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	250.13174
instrument Create New Query Add to Query	Q Exactive Plus 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	15 (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	5.1 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
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	1.697415103786447
normalized entropy Create New Query Add to Query	0.6268034112128269
precursor m/z Create New Query Add to Query	251.139
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.83681945041575 ppm
mass error Create New Query Add to Query	-7.12435999957961E-4 Da