MassBank of North America

Spectrum Fungicide_NCU_RP_NEG000011 for Flusulfamide; CE30; GNVDAZSPJWCIQZ-UHFFFAOYSA-N

Rating: ★★★★☆

Originally submitted to the Fungicide standards, Reversed Phase, negative ionization mode as Fungicide_NCU_RP_NEG

SPLASH:
splash10-02ce-1967000000-17dc2bb23ad3d644dd58
Submitter:
Romanas Chaleckis

Compound Information

Chemical Names

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
InChIKey Create New Query Add to Query	GNVDAZSPJWCIQZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H7Cl2F3N2O4S
total exact mass Create New Query Add to Query	413.94556772400006
SMILES Create New Query Add to Query	O=N(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(Cl)C(=C2)C(F)(F)F)C(Cl)=C1

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	8.81
collision energy Create New Query Add to Query	30
formula Create New Query Add to Query	C13H7Cl2F3N2O4S
spectrumtype Create New Query Add to Query	Centroid
author Create New Query Add to Query	Romanas Chaleckis, Yuki Ito, Michihiro Kamijima (Nagoya City University)
instrument Create New Query Add to Query	Dionex Ultimate 3000 UHPLC Thermo Scientific, Q Exactive Focus Orbitrap MS Thermo Scientific
column Create New Query Add to Query	Hypersil Gold C18, 175 Å, 100 × 2.1 mm, 1.9 μm, Thermo Fisher Scientific)
flowgradient Create New Query Add to Query	95/5 at 0 min, 2/98 at 10.0 min, 2/98 at 10.0-16.0 min
flow rate Create New Query Add to Query	0.2ml/min
solventa Create New Query Add to Query	5 mM ammonium acetate in water with 0.04% NH4OH (pH 9.3)
solventb Create New Query Add to Query	acetonitrile
instrumenttype Create New Query Add to Query	LC-ESI-FT
license Create New Query Add to Query	CC-BY
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
origin Create New Query Add to Query	NEG_RP_Fungicide_standards_12_cpd_12 spectra_MoNa.msp
spectral entropy Create New Query Add to Query	2.981041655554066
normalized entropy Create New Query Add to Query	0.8525769223000847
ionization mode Create New Query Add to Query	negative
precursor m/z Create New Query Add to Query	412.938293457031
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0041968279123891245 ppm
mass error Create New Query Add to Query	1.7330309560747992E-6 Da