MassBank of North America

Spectrum EQ333401 for Atropine

Rating: ★★★★★

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

SPLASH:
splash10-0006-0090000000-b8bc13dbb3c507a0f6b6
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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  Alkaloids and derivatives
  - Class
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    Tropane alkaloids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
InChIKey Create New Query Add to Query	RKUNBYITZUJHSG-SPUOUPEWSA-N
molecular formula Create New Query Add to Query	C17H23NO3
total exact mass Create New Query Add to Query	289.167793596
SMILES Create New Query Add to Query	O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO

External Identifier	Value
cas Create New Query Add to Query	51-55-8
kegg Create New Query Add to Query	C01479
pubchem cid Create New Query Add to Query	174174
chemspider Create New Query Add to Query	151965

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ333401
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	289.16779
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	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	4.3 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	0.07424873771085448
normalized entropy Create New Query Add to Query	0.06758411359194708
precursor m/z Create New Query Add to Query	290.1751
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.2868812659599986 ppm
mass error Create New Query Add to Query	-6.635960000380692E-4 Da