ACCESSION: MSBNK-Athens_Univ-AU591419
RECORD_TITLE: Endosulfan sulphate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M]+
DATE: 2019.11.21
AUTHORS: Dimitrios E. Damalas, Stefanos Kokolakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5914

CH$NAME: Endosulfan sulphate
CH$NAME: Endosulfan sulfate
CH$NAME: 1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.02,8]dodec-10-ene 5,5-dioxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆Cl₆O₄S
CH$EXACT_MASS: 419.8118
CH$SMILES: ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl
CH$IUPAC: InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
CH$LINK: CAS 6749-25-3
CH$LINK: PUBCHEM CID:13940
CH$LINK: INCHIKEY AAPVQEMYVNZIOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13338

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness (Restek)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55 C at 0 min, 55 C at 3 min, 180 C at 11.33 min with 15 C/min, 280 C at 26.72 min with 6.5 C/min, 280 C at 31.72 min, 300 C at 33.72 min with 10 C/min, 300 C at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.180 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 419.8086
MS$FOCUSED_ION: PRECURSOR_M/Z 419.8112
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-004i-0090000000-9e11526745d1cc3a70b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.9394 C6H4Cl2OS+ 2 193.9354 20.32
  216.9313 C8H3Cl2OS+ 2 216.9276 16.96
  226.8951 C5HCl2O4S+ 2 226.8967 -7.24
  228.8924 C4H6Cl5+ 2 228.8907 7.66
  229.8963 C2H5Cl3O4S+ 3 229.8969 -2.6
  230.9104 C8HCl2O2S+ 2 230.9069 15.14
  234.8402 C5Cl5+ 1 234.8437 -14.92
  236.8371 C2H3Cl6+ 2 236.836 4.33
  238.8957 C6HCl2O4S+ 2 238.8967 -4.37
  240.8935 C5H6Cl5+ 3 240.8907 11.68
  250.8942 C7HCl2O4S+ 3 250.8967 -10.06
  251.9038 C7H2Cl2O4S+ 2 251.9045 -2.76
  252.8917 C6H6Cl5+ 3 252.8907 3.91
  253.8956 C4H5Cl3O4S+ 2 253.8969 -4.88
  256.9059 C8H5Cl4O+ 1 256.9089 -11.53
  260.8702 C3H5Cl4O3S+ 3 260.8708 -2.21
  269.812 C5Cl6+ 2 269.8126 -2.07
  271.8086 CH2Cl6O3+ 2 271.813 -15.89
  273.8062 C4Cl6O+ 2 273.8075 -4.83
  274.8745 C8H4Cl5+ 2 274.875 -1.84
  276.8673 C9Cl3O2S+ 3 276.8679 -2.1
  286.8702 C7H2Cl3O4S+ 3 286.8734 -11.06
  288.8681 C4H5Cl4O4S+ 2 288.8657 8.24
  384.8427 C9H6Cl5O4S+ 1 384.8424 0.74
  386.8363 C9H5Cl6O4+ 1 386.8314 12.77
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  193.9394 424 135
  216.9313 480 153
  226.8951 3116 999
  228.8924 2104 674
  229.8963 324 103
  230.9104 348 111
  234.8402 748 239
  236.8371 952 305
  238.8957 1060 339
  240.8935 1452 465
  250.8942 1084 347
  251.9038 768 246
  252.8917 1036 332
  253.8956 664 212
  256.9059 484 155
  260.8702 308 98
  269.812 748 239
  271.8086 1660 532
  273.8062 360 115
  274.8745 684 219
  276.8673 824 264
  286.8702 576 184
  288.8681 648 207
  384.8427 356 114
  386.8363 328 105
//