MassBank Record: AU232960



 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU232960
RECORD_TITLE: 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 2329

CH$NAME: 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H3Cl3N2O4S CH$EXACT_MASS: 327.8879106 CH$SMILES: NC(=O)C1=C(C(Cl)=C(Cl)C(C#N)=C1Cl)S(O)(=O)=O CH$IUPAC: InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17) CH$LINK: INCHIKEY JNMMKKYUIIQPDG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60891330
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 4.286 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 328.8751 MS$FOCUSED_ION: PRECURSOR_M/Z 326.8806 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: splash10-00yi-0490000000-c5fa31964e51296e0bc6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 183.9359 C7Cl2NO- 4 183.9362 -1.83 185.933 C7Cl[37]ClNO- 1 185.9327 1.62 203.9183 C7HCl3N- 3 203.918 1.27 219.9123 C7HCl3NO- 3 219.9129 -2.78 221.9091 C7HCl2[37]ClNO- 1 221.9094 -1.61 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 183.9359 824 668 185.933 540 437 203.9183 316 256 219.9123 1036 840 221.9091 1232 999 //