MassBank of North America

Spectrum EQ360459 for Profoxydim

Rating: ★★★★★

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

SPLASH:
splash10-014i-9000000000-1a7b5c1585d31e3c4cee
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
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  Benzenoids
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    Phenol ethers

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C24H32ClNO4S
total exact mass Create New Query Add to Query	465.17405718400005
SMILES Create New Query Add to Query	O=C1C(C(=O)CC(C1)C2CSCCC2)=C(NOCC(OC3=CC=C(Cl)C=C3)C)CCC
InChI Create New Query Add to Query	InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3/b24-21-
InChIKey Create New Query Add to Query	NZYQPWCHQXECMD-FLFQWRMESA-N

External Identifier	Value
cas Create New Query Add to Query	139001-49-3
pubchem cid Create New Query Add to Query	197395
chemspider Create New Query Add to Query	26504703

Mass Spectral Metadata

Name	Value
date Create New Query Add to Query	2015.08.26
accession Create New Query Add to Query	EQ360459
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	465.17406
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	180 (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	14.4 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
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	negative
spectral entropy Create New Query Add to Query	0.5156509837574328
normalized entropy Create New Query Add to Query	0.2150431628966274
precursor m/z Create New Query Add to Query	464.1668
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.040537151655885534 ppm
mass error Create New Query Add to Query	1.8815999965227093E-5 Da