ACCESSION: MSBNK-Eawag-EA002455
RECORD_TITLE: Bromoxynil; 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 24

CH$NAME: Bromoxynil
CH$NAME: 3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₃Br₂NO
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$LINK: CHEMSPIDER 14775
CH$LINK: COMPTOX DTXSID3022162

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-004i-9010000000-f014fbe43a6b34e12c6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.2
  193.9241 C7HBrNO- 1 193.9247 -3.04
  273.8512 C7H2Br2NO- 1 273.8509 1.35
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9189 520127.2 999
  193.9241 10469.5 20
  273.8512 68153.4 130
//