ACCESSION: MSBNK-MSSJ-MSJ01082
RECORD_TITLE: Aldrin; GC-EI-Q; MS; Positive; M+*
DATE: 2017.07.13 (Created 2016.12.28)
AUTHORS: Shimadzu Corporation., Kyoto, Japan
LICENSE: CC BY
COPYRIGHT: Shimadzu Cooperation., Kyoto, Japan
PUBLICATION: Shimadzu Collection of Pesticide GCMS Data

CH$NAME: Aldrin
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C₁₂H₈Cl₆
CH$EXACT_MASS: 361.87572
CH$SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl
CH$IUPAC: InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
CH$LINK: INCHIKEY QBYJBZPUGVGKQQ-SJJAEHHWSA-N
CH$LINK: PUBCHEM CID:12310947
CH$LINK: COMPTOX DTXSID8020040

AC$INSTRUMENT: GCMS-QP2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: COLUMN_NAME Ptx-5MS(RESTEK), 0.32 mm I.D. x 30 m, df=0.25 microm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 80 C (1 min)-20 C/min - 180 C - 5 C/min - 330C (10 min)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 260 C
AC$CHROMATOGRAPHY: RETENTION_TIME 10.4 min

MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 361.9

PK$SPLASH: splash10-02t9-7490000000-f6dbff487e9087cf79cf
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  40 87 87
  41 27 27
  44 25 25
  49 7 7
  50 23 23
  51 62 62
  52 16 16
  53 14 14
  61 10 10
  62 27 27
  63 57 57
  64 12 12
  65 258 258
  66 999 999
  67 80 80
  68 6 6
  72 7 7
  73 31 31
  74 37 37
  75 89 89
  76 15 15
  77 97 97
  78 23 23
  79 424 424
  80 37 37
  81 7 7
  83 13 13
  84 9 9
  85 35 35
  86 31 31
  87 19 19
  89 19 19
  90 10 10
  91 410 410
  92 133 133
  93 47 47
  94 16 16
  96 11 11
  97 35 35
  98 29 29
  99 31 31
  100 27 27
  101 342 342
  102 37 37
  103 112 112
  104 9 9
  107 35 35
  108 21 21
  109 44 44
  110 78 78
  111 74 74
  112 20 20
  113 54 54
  114 17 17
  115 32 32
  116 17 17
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  119 21 21
  120 19 19
  121 29 29
  122 12 12
  123 19 19
  124 7 7
  125 25 25
  126 20 20
  127 39 39
  128 24 24
  129 17 17
  130 16 16
  131 14 14
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  133 30 30
  134 11 11
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  171 9 9
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  179 9 9
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  184 11 11
  185 20 20
  186 98 98
  187 39 39
  188 33 33
  189 11 11
  191 50 50
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  201 10 10
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  205 13 13
  206 7 7
  207 12 12
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  217 54 54
  218 32 32
  219 49 49
  220 89 89
  221 94 94
  222 62 62
  223 46 46
  224 27 27
  225 18 18
  226 14 14
  227 40 40
  228 27 27
  229 51 51
  230 31 31
  231 25 25
  232 22 22
  233 10 10
  235 15 15
  237 26 26
  239 21 21
  241 13 13
  243 9 9
  248 35 35
  249 20 20
  250 52 52
  251 54 54
  252 40 40
  253 43 43
  254 18 18
  255 123 123
  256 88 88
  257 137 137
  258 84 84
  259 66 66
  260 34 34
  261 306 306
  262 78 78
  263 495 495
  264 104 104
  265 326 326
  266 80 80
  267 116 116
  268 28 28
  269 23 23
  270 7 7
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  292 33 33
  293 204 204
  294 39 39
  295 114 114
  296 90 90
  297 23 23
  298 133 133
  299 15 15
  300 118 118
  301 12 12
  302 48 48
  304 9 9
  326 9 9
  327 35 35
  328 21 21
  329 48 48
  330 16 16
  331 34 34
  333 7 7
  364 8 8
  366 7 7
//