MassBank of North America

Spectrum EQ371401 for Molinate

Rating: ★★★★★

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

SPLASH:
splash10-004r-0900000000-fd39148aad9917979788
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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    Azepanes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey Create New Query Add to Query	DEDOPGXGGQYYMW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H17NOS
total exact mass Create New Query Add to Query	187.103085164
SMILES Create New Query Add to Query	O=C(SCC)N1CCCCCC1

External Identifier	Value
cas Create New Query Add to Query	2212-67-1
chebi Create New Query Add to Query	6964
kegg Create New Query Add to Query	C11086
pubchem cid Create New Query Add to Query	16653
chemspider Create New Query Add to Query	15790

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ371401
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	187.10309
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	10.5 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
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	1.0982228464942845
normalized entropy Create New Query Add to Query	0.42816550872613207
precursor m/z Create New Query Add to Query	188.1104
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.4828696339708047 ppm
mass error Create New Query Add to Query	-6.551639999941017E-4 Da