MassBank of North America

Spectrum EQ333704 for N-ethyl-4-methoxybenzamide

Rating: ★★★★★

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

SPLASH:
splash10-000i-1900000000-6eeb6d9745bc84273776
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey Create New Query Add to Query	KIOWCVBPJXEJLN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H13NO2
total exact mass Create New Query Add to Query	179.094628656
SMILES Create New Query Add to Query	O=C(NCC)C1=CC=C(OC)C=C1

External Identifier	Value
cas Create New Query Add to Query	7403-41-0
pubchem cid Create New Query Add to Query	81897
chemspider Create New Query Add to Query	73905

Mass Spectral Metadata

Name	Value
date Create New Query Add to Query	2015.08.25
accession Create New Query Add to Query	EQ333704
author Create New Query Add to Query	Otto J, 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	179.09463
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	60 (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	5.6 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	vendor picking in Proteowizard
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	1.2958638563653682
normalized entropy Create New Query Add to Query	0.4673840898113912
precursor m/z Create New Query Add to Query	180.1019
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.8792261491816555 ppm
mass error Create New Query Add to Query	-6.986559999972997E-4 Da