MassBank Record: AU232958



 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU232958
RECORD_TITLE: 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.345 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 328.8776 MS$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: splash10-00vr-0093000000-456d119c60ad954344ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 203.9171 C2H2Cl2N2O3S- 3 203.9169 0.9 219.9152 C7H2Cl2O2S- 3 219.9158 -2.56 221.9079 C7H2Cl[37]ClO2S- 1 221.9123 -19.93 221.9158 C7H2Cl[37]ClO2S- 1 221.9123 15.56 283.8695 C7HCl3NO3S- 1 283.8748 -18.62 285.8725 C7HCl2[37]ClNO3S- 1 285.8713 4.25 326.8784 C8H2Cl3N2O4S- 1 326.8806 -6.88 328.874 C8H2Cl2[37]ClN2O4S- 1 328.8771 -9.62 328.8837 C8H2Cl2[37]ClN2O4S- 1 328.8771 19.93 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 203.9171 300 273 219.9152 940 856 221.9079 796 725 221.9158 808 736 283.8695 692 630 285.8725 1096 999 326.8784 572 521 328.874 608 554 328.8837 692 630 //