ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000458
RECORD_TITLE: 4-IODO-3,5-DIMETHYLISOXAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 4-IODO-3,5-DIMETHYLISOXAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₆INO
CH$EXACT_MASS: 222.94941
CH$SMILES: Cc(n1)c(I)c(C)o1
CH$IUPAC: InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3
CH$LINK: INCHIKEY NMNOXVWRJISEFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90346666

AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fkc-9330000000-e00b5a722efdff6d17f8
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  26 7.2 72
  27 34 340
  29 3.3 33
  30 0.12 1
  31 0.6 6
  36 1 10
  37 2.9 29
  38 0.66 7
  39 18.5 185
  40 6.9 69
  41 5.2 52
  42 1.61 16
  43 85.5 855
  45 1.3 13
  50 2.1 21
  51 0.47 5
  52 8.9 89
  53 5.6 56
  54 62.5 625
  55 0.4 4
  56 1.1 11
  61 1.6 16
  62 3.5 35
  63 0.65 7
  64 2.5 25
  65 7.2 72
  66 4.3 43
  67 0.16 2
  68 5.2 52
  69 1 10
  80 1.2 12
  81 1.7 17
  82 1.4 14
  96 40.8 408
  97 2.8 28
  101 0.12 1
  127 15.5 155
  128 10.2 102
  139 3.8 38
  141 0.17 2
  153 2.7 27
  154 11.8 118
  165 3 30
  166 0.47 5
  167 1.4 14
  180 12.7 127
  181 34.8 348
  182 0.28 3
  194 6 60
  198 3.4 34
  199 5.9 59
  200 0.8 8
  201 4.4 44
  202 7.8 78
  204 2.4 24
  208 2.14 21
  209 1 10
  222 1.4 14
  223 99.99 999
  224 6.5 65
//