ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005145
RECORD_TITLE: 3-(2-BENZOYLAMINOPHENYLTHIO)-5,5-DIMETHYL-1-CYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, FAC. OF SCIENCE AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 3-(2-BENZOYLAMINOPHENYLTHIO)-5,5-DIMETHYL-1-CYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H23NO2S
CH$EXACT_MASS: 353.14495
CH$SMILES: c(c3)ccc(c3)C(=O)Nc(c2)c(ccc2)SC(C1)CC(C)(C)CC(=O)1
CH$IUPAC: InChI=1S/C21H23NO2S/c1-21(2)13-16(23)12-17(14-21)25-19-11-7-6-10-18(19)22-20(24)15-8-4-3-5-9-15/h3-11,17H,12-14H2,1-2H3,(H,22,24)
CH$LINK: INCHIKEY LDVNHMXTVMRLBL-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-HX-100
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: splash10-0a6r-9730000000-2c07d086703344cf3820
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  39 3.31 33
  40 0.99 10
  41 16.12 161
  42 1.14 11
  43 4.84 48
  44 1.88 19
  45 0.6 6
  50 0.74 7
  51 4.02 40
  52 0.64 6
  53 1.66 17
  54 0.51 5
  55 25.03 250
  56 2.49 25
  57 3.42 34
  60 0.84 8
  63 0.52 5
  65 1.22 12
  67 1.92 19
  68 4.97 50
  69 19.74 197
  70 1.23 12
  71 1.67 17
  73 0.87 9
  76 0.94 9
  77 30.49 305
  78 2.56 26
  79 1.18 12
  80 1.24 12
  81 2.79 28
  82 0.8 8
  83 10.2 102
  84 1.12 11
  85 0.89 9
  91 0.73 7
  93 0.79 8
  95 1.31 13
  96 0.78 8
  97 1.89 19
  99 1.31 13
  104 0.5 5
  105 99.99 999
  106 8.88 89
  107 1.07 11
  108 0.5 5
  109 1.06 11
  111 0.58 6
  123 0.71 7
  124 1.37 14
  125 7.02 70
  126 0.78 8
  149 1.93 19
  150 3.71 37
  151 0.45 5
  167 0.88 9
  196 7.75 78
  197 1.45 15
  198 0.45 5
  211 2.65 27
  212 1.01 10
  228 0.96 10
  229 40.11 401
  230 7.86 79
  231 2.63 26
  232 0.44 4
  248 2.86 29
  249 0.53 5
  353 4.97 50
  354 1.43 14
  355 0.44 4
//
