MassBank of North America

Spectrum EQ333103 for Meperidine

Rating: ★★★★★

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

SPLASH:
splash10-00di-1490000000-d1e318ddf3f73eb8db30
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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  Organoheterocyclic compounds
  - Class
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    Piperidines
    - Subclass
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      Phenylpiperidines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKey Create New Query Add to Query	XADCESSVHJOZHK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H21NO2
total exact mass Create New Query Add to Query	247.157228912
SMILES Create New Query Add to Query	O=C(OCC)C1(C=2C=CC=CC2)CCN(C)CC1

External Identifier	Value
cas Create New Query Add to Query	57-42-1
kegg Create New Query Add to Query	D08343
pubchem cid Create New Query Add to Query	4058
chemspider Create New Query Add to Query	3918

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ333103
date Create New Query Add to Query	2015.08.25
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	247.15723
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	5.4 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	1.6752379533139825
normalized entropy Create New Query Add to Query	0.5027416379152252
precursor m/z Create New Query Add to Query	248.1645
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.8163254614985602 ppm
mass error Create New Query Add to Query	-6.989119999900595E-4 Da