ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004084
RECORD_TITLE: 1-(PARA-ACETYLPHENYLSULFONYL)-3CYCLOHEXYLUREA; 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$NAME: 1-(PARA-ACETYLPHENYLSULFONYL)-3CYCLOHEXYLUREA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₀N₂O₄S
CH$EXACT_MASS: 324.11438
CH$SMILES: CC(=O)c(c2)ccc(c2)S(=O)(=O)NC(=O)NC(C1)CCCC1
CH$IUPAC: InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
CH$LINK: INCHIKEY VGZSUPCWNCWDAN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020007

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0a5c-9200000000-09e03cfa3bf5df8c2b45
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  15 3 30
  18 7.2 72
  26 1.5 15
  27 11.6 116
  28 13.9 139
  29 6.3 63
  30 6.8 68
  38 0.25 3
  39 15 150
  40 3.4 34
  41 32.6 326
  42 1.35 14
  43 57 570
  44 3 30
  50 14.3 143
  51 0.67 7
  52 2.4 24
  53 5 50
  54 18 180
  55 1.63 16
  56 99.99 999
  57 5.2 52
  62 1.5 15
  63 0.4 4
  64 3.8 38
  65 7.3 73
  66 1.5 15
  67 3.16 32
  68 5.7 57
  69 17.7 177
  70 8.4 84
  74 0.44 4
  75 16.8 168
  76 17.7 177
  77 9.1 91
  78 0.16 2
  79 2.7 27
  80 2.9 29
  81 5.8 58
  82 3 30
  83 8.7 87
  89 1.8 18
  90 2.4 24
  91 1.15 12
  92 3.2 32
  93 2.9 29
  96 6 60
  97 2.15 22
  98 12.8 128
  99 8.4 84
  104 8.3 83
  105 0.13 1
  107 1.4 14
  108 1.9 19
  109 1.4 14
  119 1.11 11
  120 6.5 65
  121 8.7 87
  124 2.1 21
  125 0.81 8
  135 2.3 23
  139 5.9 59
  140 1.1 11
  141 1.18 12
  152 1.4 14
  156 4.1 41
  182 2.2 22
  183 0.47 5
  184 70 700
  185 6.7 67
  186 3.7 37
  199 0.91 9
  200 1.6 16
  210 31.9 319
  211 3.2 32
  212 0.17 2
  225 2.8 28
  243 5.9 59
  281 2.4 24
  324 2 20
//