ACCESSION: JP000940
RECORD_TITLE: 1,1,1-TRICHLORO-2,2-BIS(PARA-CHLOROPHNYL)ETHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 1,1,1-TRICHLORO-2,2-BIS(PARA-CHLOROPHNYL)ETHANE
CH$NAME: 4,4'-DDT
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₉Cl₅
CH$EXACT_MASS: 351.91469
CH$SMILES: Clc(c2)ccc(c2)C(c(c1)ccc(Cl)c1)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
CH$LINK: CAS 50-29-3
CH$LINK: INCHIKEY YVGGHNCTFXOJCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020375

AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000i-3390000000-676266969a9e4afcfeb3
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50 8.8 88
  51 6.9 69
  62 3.4 34
  63 0.58 6
  73 3.8 38
  74 8.4 84
  75 17.6 176
  76 0.29 3
  82 8.3 83
  85 2.7 27
  86 3.2 32
  87 0.67 7
  88 9.9 99
  89 2.2 22
  93 2.1 21
  98 0.26 3
  99 6.6 66
  100 3.7 37
  101 4.2 42
  105 0.63 6
  106 4.6 46
  110 2.4 24
  111 3.4 34
  113 0.23 2
  123 6 60
  124 3.3 33
  135 3.2 32
  136 0.85 9
  137 2.6 26
  138 3.5 35
  139 2 20
  150 0.24 2
  151 2.2 22
  163 7.7 77
  164 7.4 74
  165 5.38 54
  166 8 80
  171 2.2 22
  173 2.1 21
  174 0.28 3
  175 2.9 29
  176 13.3 133
  177 3 30
  199 1.19 12
  200 7.3 73
  201 5.4 54
  202 2.3 23
  210 0.2 2
  212 11 110
  213 2.4 24
  214 3.9 39
  235 99.99 999
  236 12.5 125
  237 56.6 566
  238 8.9 89
  239 0.98 10
  246 5.3 53
  247 2.3 23
  248 4 40
  282 0.33 3
  284 3.2 32
//