ACCESSION: MSBNK-Athens_Univ-AU232957
RECORD_TITLE: 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 10 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
CH$LINK: PUBCHEM CID:138402812

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.304 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 328.8773
MS$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$SPLASH: splash10-004i-0019000000-d350565a6609ccfcd393
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  219.9159 C7H2Cl2O2S- 4 219.9158 0.41
  283.8725 C7HCl3NO3S- 1 283.8748 -8.27
  285.8692 C7HCl2[37]ClNO3S- 1 285.8713 -7.42
  326.8793 C8H2Cl3N2O4S- 1 326.8806 -4.18
  328.8752 C8H2Cl2[37]ClN2O4S- 1 328.8771 -5.8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  219.9159 420 73
  283.8725 740 128
  285.8692 648 112
  326.8793 5544 966
  328.8752 5732 999
//