MassBank of North America

Spectrum ET230001 for Fluconazole (FLU)

Rating: ★★★★★

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

SPLASH:
splash10-00dr-0390000000-5ae132600e3f7f3b30a1
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
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      Halobenzenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChIKey Create New Query Add to Query	RFHAOTPXVQNOHP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H12F2N6O
total exact mass Create New Query Add to Query	306.10406544399996
SMILES Create New Query Add to Query	FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3

External Identifier	Value
cas Create New Query Add to Query	86386-73-4
chebi Create New Query Add to Query	46081
kegg Create New Query Add to Query	D00322
pubchem cid Create New Query Add to Query	3365
chemspider Create New Query Add to Query	3248

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	ET230001
date Create New Query Add to Query	2016.01.07
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	306.1041
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	35 (nominal)
resolution Create New Query Add to Query	70000
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	7.4 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
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 1.99.7
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6882157297738425
normalized entropy Create New Query Add to Query	0.5244737049907688
precursor m/z Create New Query Add to Query	307.1113
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.3947148800092184 ppm
mass error Create New Query Add to Query	-7.354439999289752E-4 Da