MassBank Record: SM844052



 Bromoxynil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM844052
RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8440

CH$NAME: Bromoxynil CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H3Br2NO CH$EXACT_MASS: 274.85814 CH$SMILES: Oc1c(Br)cc(cc1Br)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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.455 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.0495 MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0090000000-6351cac1a89fd8d99152 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 166.9377 C6H2BrN- 1 166.9376 0.37 193.9246 C7HBrNO- 1 193.9247 -0.47 273.8508 C7H2Br2NO- 1 273.8509 -0.14 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 166.9377 48829.2 2 193.9246 130230.4 6 273.8508 18635734 999 //