MassBank Record: MSBNK-Athens_Univ-AU236958
ACCESSION: MSBNK-Athens_Univ-AU236958
RECORD_TITLE: Tetrachlorosalicylanilide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.691 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 194.9175
MS$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-0902000000-8b3022807f2e791f9386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9794 C6H2ClO- 2 124.98 -4.14
126.9743 C6H2[37]ClO- 1 126.9765 -16.94
159.9717 C6H4Cl2N- 2 159.9726 -5.64
160.9552 C6H3Cl2O- 2 160.9566 -9.17
161.9682 C6H4Cl[37]ClN- 1 161.9691 -5.95
162.9536 C6H3Cl[37]ClO- 1 162.9531 3.03
347.9126 C13H6Cl4NO2- 1 347.9158 -9.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
124.9794 936 180
126.9743 300 57
159.9717 712 136
160.9552 5192 999
161.9682 488 93
162.9536 1744 335
347.9126 2532 487
//