ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009570
RECORD_TITLE: 1,1-DIPHENYLTHIOUREA; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: 1,1-DIPHENYLTHIOUREA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₂N₂S
CH$EXACT_MASS: 228.07212
CH$SMILES: NC(=S)N(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)
CH$LINK: INCHIKEY FPZXQVCYHDMIIA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6063228

AC$INSTRUMENT: JEOL JMS-AX-505-H
AC$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$SPLASH: splash10-016r-6910000000-2544cce240ac414f4dc1
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  27 2.07 21
  28 58.93 589
  29 1.42 14
  32 15.51 155
  38 1.21 12
  39 7.58 76
  40 1.23 12
  41 2.4 24
  43 2.96 30
  45 1.94 19
  50 4.56 46
  51 25.37 254
  52 2.39 24
  55 2.88 29
  57 2.94 29
  60 7.21 72
  62 1.03 10
  63 3.73 37
  64 3.12 31
  65 7.74 77
  66 11.06 111
  67 1.66 17
  69 3.25 33
  70 1.06 11
  71 1.64 16
  74 1.44 14
  75 1.71 17
  76 2.73 27
  77 38.24 382
  78 3.8 38
  81 1.34 13
  82 1.18 12
  83 2.89 29
  84 1.79 18
  85 1.02 10
  89 1.48 15
  90 1.19 12
  91 8.42 84
  92 2.2 22
  93 1.41 14
  95 1.05 11
  96 1.35 14
  97 2.27 23
  103 1.85 19
  104 5.23 52
  109 1.55 16
  110 5.19 52
  111 1.04 10
  114 3.28 33
  115 4 40
  116 1.09 11
  118 12.23 122
  119 99.99 999
  120 10.06 101
  129 1.19 12
  139 3.12 31
  140 2.8 28
  141 3.23 32
  142 1.78 18
  143 1.13 11
  149 1.39 14
  151 1.46 15
  152 1.45 15
  153 1.05 11
  154 1.83 18
  166 7.9 79
  167 25.97 260
  168 35.38 354
  169 34.73 347
  170 4.83 48
  192 1.83 18
  193 9.98 100
  194 46.89 469
  195 8.18 82
  227 5.76 58
  228 40.43 404
  229 7.16 72
  230 2.43 24
//