ACCESSION: MSBNK-Eawag-EQ00002457
RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 24

CH$NAME: Bromoxynil
CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₃Br₂NO
CH$EXACT_MASS: 274.8581379
CH$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$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$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 7.311 min

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 113587736.16
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 3.15.1.1

PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9189 Br- 1 78.9189 0.1
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
78.9189 62992876 999
//