ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009564
RECORD_TITLE: 1,1-DIPHENYLTHIOUREA; CI-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$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-001i-0920000000-10acdd6eec3ff38389be
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  60 10.53 105
  62 0.87 9
  67 2.08 21
  96 2.99 30
  117 2.89 29
  128 3.14 31
  136 6.09 61
  166 2.87 29
  167 2.01 20
  168 2.36 24
  180 38.49 385
  181 99.99 999
  182 30.9 309
  183 8.69 87
  184 1.3 13
  195 4.91 49
  196 4.6 46
  197 23.98 240
  198 16.09 161
  199 2.01 20
  209 1.92 19
  211 1.73 17
  225 1.28 13
  227 53.74 537
  228 8.8 88
  229 3.12 31
//