ACCESSION: MSBNK-LCSB-LU054955
RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 549
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4343
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4340
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bromoxynil
CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₃Br₂NO
CH$EXACT_MASS: 274.8581
CH$SMILES: OC1=C(Br)C=C(C=C1Br)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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.482 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 275.8488
MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12140001.20605
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 2.99.2

PK$SPLASH: splash10-004i-9000000000-40fac6545981f8676da9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.08
  113.9985 C7NO- 1 113.9985 -0.36
  165.9299 C6HBrN- 1 165.9298 0.6
  182.9322 C6H2BrNO- 1 182.9325 -1.54
  193.9245 C7HBrNO- 1 193.9247 -0.81
  273.8509 C7H2Br2NO- 1 273.8509 0.05
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9189 7442333 999
  113.9985 9955.9 1
  165.9299 9971 1
  182.9322 14205.4 1
  193.9245 21997.9 2
  273.8509 31464.7 4
//