MassBank of North America

Spectrum ET220303 for EP_M451

Rating: ★★★★★

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

SPLASH:
splash10-0007-0690000000-c00d7c9b662c7689f0a4
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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  Phenylpropanoids and polyketides
  - Class
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    Stilbenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C20H20ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17-18,27H,9-10,23H2,(H,28,29)/t17-,18+,20+/m0/s1
InChIKey Create New Query Add to Query	HPPQENYNPCPJDE-NLWGTHIKSA-N
molecular formula Create New Query Add to Query	C20H20ClFN4O3S
total exact mass Create New Query Add to Query	450.0928674
SMILES Create New Query Add to Query	O=C(O)C(N)CSC(C1=CC=C(F)C=C1)(CN2N=CN=C2)C(O)C=3C=CC=CC3Cl

External Identifier	Value
pubchem cid Create New Query Add to Query	134736102

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	ET220303
date Create New Query Add to Query	2016.03.01
author Create New Query Add to Query	A. Roesch, E. Schymanski, J. Hollender, 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
publication Create New Query Add to Query	Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
exact mass Create New Query Add to Query	450.0929
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	40 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column
flow gradient Create New Query Add to Query	87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
flow rate Create New Query Add to Query	300 uL/min
retention time Create New Query Add to Query	12.2 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
SOLVENT C Create New Query Add to Query	isopropanol
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 1.99.9
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.2172936855578063
normalized entropy Create New Query Add to Query	0.73846883359484
precursor m/z Create New Query Add to Query	451.1001
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.63467044230613 ppm
mass error Create New Query Add to Query	-7.373999999913394E-4 Da