ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000456
RECORD_TITLE: 4-BROMO-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$NAME: 4-BROMO-3,5-DIMETHYLISOXAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₆BrNO
CH$EXACT_MASS: 174.96328
CH$SMILES: Cc(n1)c(Br)c(C)o1
CH$IUPAC: InChI=1S/C5H6BrNO/c1-3-5(6)4(2)8-7-3/h1-2H3
CH$LINK: INCHIKEY GYHZPSUAMYIFQD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90312447

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$SPLASH: splash10-002f-9600000000-79d82ff76459c841c8ab
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  26 5.4 54
  27 24.9 249
  29 6.5 65
  30 0.27 3
  31 2.3 23
  34 1.3 13
  36 2.2 22
  37 0.34 3
  38 6.5 65
  39 16.3 163
  40 7.7 77
  41 0.79 8
  42 18.8 188
  43 99.99 999
  45 3.5 35
  48 0.1 1
  50 2.5 25
  51 5.9 59
  52 3 30
  53 0.38 4
  54 22.2 222
  55 5.7 57
  56 2.1 21
  57 0.2 2
  58 2.4 24
  60 1.9 19
  61 1.7 17
  62 0.33 3
  63 5.7 57
  64 2.7 27
  65 4.6 46
  66 4.15 42
  67 2.6 26
  68 4.2 42
  69 1.9 19
  70 0.14 1
  71 1.2 12
  77 1.6 16
  78 1.4 14
  79 0.15 2
  80 2.2 22
  81 3.4 34
  82 2 20
  84 0.14 1
  91 3 30
  92 1.8 18
  93 3.4 34
  94 0.18 2
  95 1.8 18
  96 3.3 33
  97 1 10
  99 0.14 1
  99.5 1.5 15
  100 1.9 19
  100.5 1.2 12
  101 0.22 2
  102 1 10
  105 3.2 32
  106 19.3 193
  107 0.33 3
  108 18.8 188
  117 1.6 16
  118 3.3 33
  119 0.2 2
  120 3 30
  128 1 10
  132 13.5 135
  133 2.77 28
  134 14.1 141
  135 27.7 277
  136 1.5 15
  146 0.68 7
  148 6.5 65
  149 1 10
  160 11.6 116
  162 1.14 11
  175 32.4 324
  176 4 40
  177 32.4 324
  178 2.2 22
//