MassBank Record: EA002453



 Bromoxynil; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA002453
RECORD_TITLE: Bromoxynil; LC-ESI-ITFT; MS2; CE: 30%; 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 24

CH$NAME: Bromoxynil CH$NAME: 3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H3Br2N1O1 CH$EXACT_MASS: 274.8581 CH$SMILES: c1(cc(c(O)c(c1)Br)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: CHEBI 17192 CH$LINK: KEGG C04178 CH$LINK: PUBCHEM CID:15531 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14775
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 275.8486 MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 MS$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$SPLASH: splash10-00di-0090000000-286273a8beed4fe538ee PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.9188 Br- 1 78.9189 -0.96 273.8509 C7H2Br2NO- 1 273.8509 0.29 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 78.9188 115973.7 98 273.8509 1180122.6 999 //