ACCESSION: MSBNK-Eawag-EA080459
RECORD_TITLE: 3,5-Dibromo-4-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 804

CH$NAME: 3,5-Dibromo-4-hydroxybenzoic acid
CH$NAME: 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₄Br₂O₃
CH$EXACT_MASS: 293.8527
CH$SMILES: O=C(O)c1cc(c(O)c(Br)c1)Br
CH$IUPAC: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
CH$LINK: CAS 3337-62-0
CH$LINK: CHEBI 1395
CH$LINK: KEGG C03925
CH$LINK: PUBCHEM CID:76857
CH$LINK: INCHIKEY PHWAJJWKNLWZGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69309
CH$LINK: COMPTOX DTXSID4041656

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.8423
MS$FOCUSED_ION: PRECURSOR_M/Z 292.8454
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$SPLASH: splash10-0007-0090000000-e123d20eca8ba2330bb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9188 Br- 1 78.9189 -1.09
  248.8552 C6H3Br2O- 1 248.8556 -1.5
  292.845 C7H3Br2O3- 1 292.8454 -1.47
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9188 8644.5 101
  248.8552 52459.2 618
  292.845 84771 999
//