MassBank Record: EA011955



 Fluazinam; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011955
RECORD_TITLE: Fluazinam; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 119

CH$NAME: Fluazinam CH$NAME: 3-chloranyl-N-[3-chloranyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H4Cl2F6N4O4 CH$EXACT_MASS: 463.9514 CH$SMILES: n1cc(C(F)(F)F)cc(Cl)c1Nc1c([N+]([O-])=O)c(Cl)c(C(F)(F)F)cc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) CH$LINK: CAS 79622-59-6 CH$LINK: PUBCHEM CID:91731 CH$LINK: INCHIKEY UZCGKGPEKUCDTF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82831
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 462.9443 MS$FOCUSED_ION: PRECURSOR_M/Z 462.9441 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0009000000-c7af908755ca062377c6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 334.9807 C13H2ClF6N2- 2 334.9816 -2.77 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 334.9807 96211.5 999 //