ACCESSION: MSBNK-Athens_Univ-AU236960
RECORD_TITLE: Tetrachlorosalicylanilide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2369

CH$NAME: Tetrachlorosalicylanilide
CH$NAME: 3,3`,4`,5-Tetrachlorosalicylanilide
CH$NAME: 3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₇Cl₄NO₂
CH$EXACT_MASS: 348.9230892
CH$SMILES: OC1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)
CH$LINK: CAS 1154-59-2
CH$LINK: CHEBI 188648
CH$LINK: PUBCHEM CID:14385
CH$LINK: INCHIKEY SJQBHPJLLIJASD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13743
CH$LINK: COMPTOX DTXSID4040767

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.677 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 196.9148
MS$FOCUSED_ION: PRECURSOR_M/Z 347.9158
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03di-0902000000-742a180f10daaae27c22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9793 C6H2ClO- 2 124.98 -5.54
  159.9712 C9HClO- 2 159.9721 -5.57
  160.9562 C6H3Cl2O- 2 160.9566 -2.85
  161.9611 C5[13]CH3Cl2O- 1 161.9594 10.25
  162.9537 C6H3Cl[37]ClO- 1 162.9531 3.57
  185.9517 C7H2Cl2NO- 1 185.9519 -1.12
  347.9143 C13H6Cl4NO2- 1 347.9158 -4.42
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  124.9793 1576 183
  159.9712 1216 141
  160.9562 8576 999
  161.9611 780 90
  162.9537 2464 287
  185.9517 368 42
  347.9143 4612 537
//