ACCESSION: MSBNK-Athens_Univ-AU232959
RECORD_TITLE: 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.261 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 326.8787
MS$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$SPLASH: splash10-00xr-0190000000-950d323bd721a663e265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  183.9385 C2HClN2O4S- 3 183.9351 18.47
  185.932 C2H[37]ClN2O4S- 1 185.9316 2.25
  203.918 C7HCl3N- 3 203.918 -0.21
  205.9134 C7HCl2[37]ClN- 1 205.9145 -5.56
  219.9113 C7HCl3NO- 3 219.9129 -7.17
  220.9141 C6[13]CHCl3NO- 1 220.9157 -7.19
  221.9084 C7HCl2[37]ClNO- 1 221.9094 -4.59
  223.9095 C6H2Cl2O3S- 2 223.9107 -5.41
  283.8746 C7HCl3NO3S- 1 283.8748 -0.65
  285.8664 C7HCl2[37]ClNO3S- 1 285.8713 -17.22
  285.879 C6HCl3N2O3S- 1 285.8779 3.96
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  183.9385 968 277
  185.932 396 113
  203.918 508 145
  205.9134 540 154
  219.9113 3420 980
  220.9141 352 100
  221.9084 3484 999
  223.9095 444 127
  283.8746 624 178
  285.8664 608 174
  285.879 576 165
//