MassBank of North America

Spectrum EQ331703 for Maprotiline

Rating: ★★★★★

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

SPLASH:
splash10-0gb9-1690000000-32657b0912154e5e6eb5
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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    Anthracenes

Compound Metadata

Name	Value
SMILES Create New Query Add to Query	C=1C=CC2=C(C1)C3C=4C=CC=CC4C2(CCCNC)CC3
InChI Create New Query Add to Query	InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
InChIKey Create New Query Add to Query	QSLMDECMDJKHMQ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C20H23N
total exact mass Create New Query Add to Query	277.183049736

External Identifier	Value
chemspider Create New Query Add to Query	3871
cas Create New Query Add to Query	10262-69-8
kegg Create New Query Add to Query	C07107
pubchem cid Create New Query Add to Query	4011

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ331703
author Create New Query Add to Query	Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
copyright Create New Query Add to Query	Copyright (C) 2015 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	277.18305
instrument Create New Query Add to Query	Q Exactive Orbitrap Thermo Scientific
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	8.5 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
date Create New Query Add to Query	2015.08.25
license Create New Query Add to Query	CC BY
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
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	2.434626437042686
normalized entropy Create New Query Add to Query	0.6963023514874289
precursor m/z Create New Query Add to Query	278.1903
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.587207390077017 ppm
mass error Create New Query Add to Query	-7.197360000077424E-4 Da