ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004577
RECORD_TITLE: 2-(2,2-DIMETHYL-4,6-DIOXO-6-PHENYLHEXYL)BENZOTHIAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(2,2-DIMETHYL-4,6-DIOXO-6-PHENYLHEXYL)BENZOTHIAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H21NO2S
CH$EXACT_MASS: 351.12930
CH$SMILES: O=C(CC(=O)c(c3)cccc3)CC(C)(C)Cc(n1)sc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C21H21NO2S/c1-21(2,14-20-22-17-10-6-7-11-19(17)25-20)13-16(23)12-18(24)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
CH$LINK: INCHIKEY WRLWXBVNBFQXMJ-UHFFFAOYSA-N
AC$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: splash10-0007-3900000000-ed9c4e3ab135556665fc
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39 4.21 42
  41 4.99 50
  43 2.25 23
  45 7.28 73
  51 4.8 48
  55 6.82 68
  63 2.19 22
  65 4.4 44
  69 31.37 314
  77 24.26 243
  78 2.84 28
  83 8.19 82
  91 3.09 31
  104 2.72 27
  105 30.72 307
  106 2.62 26
  108 5.6 56
  109 4.61 46
  147 11.68 117
  148 7.78 78
  149 87.08 871
  150 10.84 108
  151 4.96 50
  161 2.95 30
  162 2.26 23
  172 2.02 20
  174 3.69 37
  175 2.24 22
  188 2.6 26
  189 5.16 52
  190 99.99 999
  191 14.95 150
  192 5.92 59
  204 2.13 21
  216 2.91 29
  278 2.31 23
  351 9.5 95
  352 2.42 24
//
