ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011780
RECORD_TITLE: 4-(TRIFLUOROMETHYL)BENZYL ALCOHOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 4-(TRIFLUOROMETHYL)BENZYL ALCOHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇F₃O
CH$EXACT_MASS: 176.04490
CH$SMILES: OCc(c1)ccc(c1)C(F)(F)F
CH$IUPAC: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
CH$LINK: INCHIKEY MOOUWXDQAUXZRG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40188457

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-004i-5900000000-3bbb9d7030eccec89ef4
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  27 2.81 28
  29 11.37 114
  30 1.37 14
  31 9.47 95
  38 3.69 37
  39 6.7 67
  40 1.74 17
  49 1.03 10
  50 13.86 139
  51 16.26 163
  52 3.21 32
  53 2.67 27
  57 3.93 39
  61 1.9 19
  62 4.99 50
  63 9.03 90
  64 1.92 19
  69 15.45 155
  70 1.2 12
  73 1.07 11
  74 6.27 63
  75 15.06 151
  76 4.38 44
  77 27.99 280
  78 9.75 98
  79 57.53 575
  80 4.44 44
  81 2.98 30
  83 2.73 27
  87 2.49 25
  88 2.17 22
  89 4.74 47
  90 1.69 17
  94 1.2 12
  95 6.31 63
  96 4.85 49
  97 1.22 12
  99 3.61 36
  100 1.45 15
  101 2.72 27
  105 2.35 24
  106 1.33 13
  107 95.94 959
  108 7.82 78
  109 9.63 96
  110 2.88 29
  114 1.59 16
  119 3.57 36
  125 6.23 62
  126 4.59 46
  127 99.99 999
  128 7.84 78
  129 1.27 13
  132 1.12 11
  138 1.87 19
  139 1.14 11
  145 19.88 199
  146 3.12 31
  147 9.76 98
  155 3 30
  156 1.91 19
  157 25.04 250
  158 5.15 52
  159 9.26 93
  173 5.49 55
  174 1.08 11
  175 14.71 147
  176 81.88 819
  177 5.8 58
//