ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011053
RECORD_TITLE: ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE
CH$NAME: BENZOTRICHLORIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅Cl₃
CH$EXACT_MASS: 193.94568
CH$SMILES: c(c1)ccc(c1)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
CH$LINK: CAS 98-07-7
CH$LINK: INCHIKEY XEMRAKSQROQPBR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1020148

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0bt9-5900000000-2577ce9240d2f069ac70
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  26 1.97 20
  27 2.11 21
  28 1.88 19
  31 1 10
  32 1.06 11
  35 3.25 33
  36 1.77 18
  37 3.14 31
  38 3.47 35
  39 8.32 83
  44 1.16 12
  49 1.93 19
  50 7.11 71
  51 8.41 84
  61 4.01 40
  62 9.01 90
  63 16.09 161
  64 1.03 10
  72 1.74 17
  73 4.79 48
  74 2.29 23
  75 2.53 25
  76 1.02 10
  77 6.8 68
  79 2.1 21
  80 1.26 13
  84 1.74 17
  85 1.88 19
  86 2.27 23
  87 3.32 33
  88 1.71 17
  89 31.15 312
  90 2.33 23
  97 3.76 38
  99 3.26 33
  105 9.32 93
  106 1.01 10
  107 1.02 10
  123 9.49 95
  124 7.23 72
  125 4.13 41
  126 2.49 25
  133 2.27 23
  135 1.36 14
  159 99.99 999
  160 7.96 80
  161 65.59 656
  162 5 50
  163 10.7 107
  176 1.63 16
  177 1.16 12
  178 5.75 58
  194 3.74 37
  196 3.53 35
  198 1.14 11
//