ACCESSION: XX000101
RECORD_TITLE: 1,1,2,3,4,4-hexachloro-1,3-Butadiene; GC-EI-QIT; MS1; CE: 0; R=; [M+H]+
DATE: 2021.06.28
AUTHORS: Nomen Nescio, The Unseen University
LICENSE: CC BY
COPYRIGHT: Copyright (C) XXX
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1
CH$NAME: 1,1,2,3,4,4-hexachloro-1,3-Butadiene
CH$NAME: Hexachlorobutadiene
CH$NAME: 1,1,2,3,4,4-hexachlorobuta-1,3-diene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4Cl6
CH$EXACT_MASS: 257.8131
CH$SMILES: ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
CH$IUPAC: InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
CH$LINK: CAS 87-68-3
CH$LINK: CHEBI 5691
CH$LINK: KEGG C11091
CH$LINK: PUBCHEM CID:6901
CH$LINK: INCHIKEY RWNKSTSCBHKHTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6635
CH$LINK: COMPTOX DTXSID7020683
AC$INSTRUMENT: Q Exactive GC
AC$INSTRUMENT_TYPE: GC-EI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS1
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min
MS$FOCUSED_ION: BASE_PEAK 258.8204
MS$FOCUSED_ION: PRECURSOR_M/Z 258.8204
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-00g0-1950000000-9fa089571d3431bff3a2
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  50.1271 1.7 1
  50.2068 1.4 1
  50.4196 1.8 1
  50.631 1.1 1
  51.0593 1.2 1
  51.2776 1.5 1
  51.3412 1.8 1
  51.5613 2.2 2
  51.621 1.1 1
  51.7798 1.6 1
  51.8428 1.2 1
  55.9586 3.6 3
  56.2058 1.8 1
  56.4579 3.2 3
  59.9762 1.3 1
  61.0074 1 1
  66.0101 2.4 2
  70.9683 25.6 25
  71.9717 1.4 1
  71.9761 7.7 7
  72.9654 16.5 16
  72.9747 1.8 1
  72.984 7.4 7
  73.0073 5.9 5
  73.9732 1.1 1
  74.0151 54.6 54
  74.9811 2.3 2
  75.0185 2 1
  75.023 24.6 24
  76.0263 2.4 2
  79.0542 1.1 1
  81.9372 24.9 24
  82.945 1 1
  82.9683 88 87
  83.9342 16.4 16
  83.9717 5.5 5
  83.9761 32 32
  84.9654 29.9 29
  84.9794 1.5 1
  84.9839 6 6
  85.9312 2.4 2
  85.9687 1 1
  85.9732 11.4 11
  86.9632 3.6 3
  86.981 1.7 1
  88.9602 1.6 1
  89.9645 8.5 8
  90.963 7.1 7
  91.9615 2.7 2
  93.9372 77 76
  94.9357 19.5 19
  95.9342 50.3 50
  96.9327 2.3 2
  96.9377 1.3 1
  96.984 1.6 1
  97.9313 6.5 6
  99.971 3.3 3
  101.9681 2.9 2
  105.9372 78.2 78
  106.9405 1.9 1
  106.945 2.6 2
  107.9342 52 51
  107.9761 8.7 8
  108.9376 2.3 2
  108.942 2.5 2
  108.984 97.6 97
  109.9313 8.9 8
  109.9732 3.4 3
  109.9873 5.3 5
  109.9918 5.8 5
  110.9399 3.3 3
  110.9745 21.7 21
  110.981 34.1 34
  111.9888 1.8 1
  112.9369 1.4 1
  112.9715 6 6
  116.906 20.6 20
  117.937 486.7 486
  118.9031 22.5 22
  118.9405 22 21
  118.945 4.8 4
  119.9341 332.6 332
  119.9528 1.6 1
  120.9001 6.5 6
  120.9376 14.3 14
  120.942 2.9 2
  121.9312 54.1 54
  121.9498 1.1 1
  122.9346 1.7 1
  122.9391 1.1 1
  126.9945 2.7 2
  128.0024 2.9 2
  128.9059 16.8 16
  128.9915 1.3 1
  129.9045 24.9 24
  130.9031 27.8 27
  130.945 2 2
  131.4047 1.1 1
  131.9016 9.8 9
  132.9 4.8 4
  132.942 1.7 1
  140.9034 2.7 2
  140.9059 271.9 271
  141.9094 9.5 9
  142.903 273.4 273
  142.945 3.5 3
  143.9064 10.6 10
  143.9528 16.4 16
  144.9001 88.6 88
  144.942 1.7 1
  144.9606 29.9 29
  145.9034 2.8 2
  145.9498 8.1 8
  145.9641 1.1 1
  146.8971 9.4 9
  146.9576 18.3 18
  147.9469 1.2 1
  147.9611 1.4 1
  148.9548 2.9 2
  152.9059 223.2 223
  153.9093 8.2 8
  154.903 221.5 221
  155.9064 9.4 9
  155.9108 1 1
  156.9001 68.7 68
  157.9034 2.4 2
  158.8971 8.6 8
  162.971 1.6 1
  163.8748 17.6 17
  163.9606 1 1
  164.9682 1 1
  165.8719 20.3 20
  167.8689 9.1 9
  169.866 1.9 1
  172.9667 101.5 101
  173.97 4.9 4
  174.9638 69.9 69
  175.9671 4.3 4
  176.9609 10.9 10
  179.9293 407.2 407
  180.1142 1 1
  180.9328 20.1 20
  181.9263 377.3 377
  182.9299 26 25
  183.9235 136 136
  184.9269 6.9 6
  185.9206 14.2 14
  187.8707 1.9 1
  187.8747 414.2 414
  188.8781 17.8 17
  189.8716 527.1 527
  190.8752 22.5 22
  190.8794 1.2 1
  191.8689 252.1 252
  192.8724 10.2 10
  193.866 59.8 59
  194.8693 2.6 2
  195.863 3 2
  207.0323 1.4 1
  222.8434 665.2 665
  223.8471 29.3 29
  224.778 1.4 1
  224.8405 999 999
  224.9015 1.2 1
  225.7278 1.1 1
  225.8441 44.7 44
  226.8375 654.5 654
  227.8412 27.9 27
  228.8349 189 188
  229.8383 8.7 8
  230.832 31.1 31
  231.8351 1.8 1
  232.8286 1.3 1
  257.8127 126.6 126
  258.8161 6.4 6
  259.8098 246.9 246
  260.8132 8.5 8
  261.8068 199.4 199
  262.8102 10 10
  263.8039 88.3 88
  264.8073 2.1 2
  265.8009 27.6 27
  267.7979 1.9 1
//
