ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002013
RECORD_TITLE: 3-(4-NITROPHENYL)ISOXAZOLE; 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$NAME: 3-(4-NITROPHENYL)ISOXAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H6N2O3
CH$EXACT_MASS: 190.03784
CH$SMILES: [O-1][N+1](=O)c(c2)ccc(c2)c(c1)noc1
CH$IUPAC: InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-6-14-10-9/h1-6H
CH$LINK: INCHIKEY XXAAKZGOIOIOQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00345549
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$SPLASH: splash10-002o-9600000000-cecdb58aa2ac05552e9c
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  27 5.4 54
  29 22.5 225
  30 12.4 124
  34 0.22 2
  37 2.5 25
  38 5.6 56
  39 13.2 132
  40 0.41 4
  41 2.6 26
  42 6.1 61
  45 1.8 18
  49 0.11 1
  50 34.2 342
  51 14.8 148
  52 4.5 45
  53 0.15 2
  61 2.7 27
  62 14 140
  63 27.7 277
  64 0.61 6
  65 4.2 42
  66 1.2 12
  68 1.4 14
  73 0.17 2
  74 11.6 116
  75 30.3 303
  76 29.5 295
  77 1.16 12
  78 2.9 29
  86 2.9 29
  87 5.4 54
  88 1.01 10
  89 68 680
  90 13.2 132
  102 15.5 155
  103 0.41 4
  104 4.7 47
  114 4 40
  115 7.1 71
  116 1.67 17
  117 2.5 25
  118 3.3 33
  131 3.6 36
  132 1.01 10
  133 1.5 15
  143 31 310
  144 9.5 95
  145 0.13 1
  148 5.9 59
  159 1.2 12
  160 4.4 44
  161 0.12 1
  162 11.6 116
  163 1.2 12
  174 5.4 54
  189 9.67 97
  190 99.99 999
  191 11.8 118
//
