ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005039
RECORD_TITLE: 2-CARBOXY-5-OCTYLPYRIDINE 1-OXIDE; 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$NAME: 2-CARBOXY-5-OCTYLPYRIDINE 1-OXIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H21NO3
CH$EXACT_MASS: 251.15214
CH$SMILES: CCCCCCCCc(c1)c[n+1]([O-1])c(C(O)=O)c1
CH$IUPAC: InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-8-12-9-10-13(14(16)17)15(18)11-12/h9-11H,2-8H2,1H3,(H,16,17)
CH$LINK: INCHIKEY CDSFRFKULYXZNV-UHFFFAOYSA-N
AC$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: splash10-106r-0920000000-79f951423cdc76f4ce0e
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  51 1 10
  52 1 10
  53 3 30
  55 0.4 4
  57 4.5 45
  64 1 10
  65 5.4 54
  66 0.1 1
  67 2.5 25
  77 3.5 35
  78 3.5 35
  79 0.35 4
  80 2 20
  81 1 10
  91 10.8 108
  92 2.3 23
  93 11 110
  104 4.2 42
  105 6 60
  106 2.24 22
  107 4 40
  108 8.2 82
  109 48.4 484
  110 0.52 5
  117 3.5 35
  118 5 50
  119 10.5 105
  120 0.4 4
  121 1 10
  122 67.6 676
  123 13.5 135
  124 0.2 2
  130 1 10
  131 1 10
  132 7.2 72
  133 0.3 3
  134 5.5 55
  135 23.4 234
  136 21 210
  137 1.65 17
  138 2.1 21
  146 3 30
  147 1 10
  148 0.9 9
  149 2.5 25
  150 30.2 302
  151 7.5 75
  152 0.1 1
  153 52.4 524
  154 5 50
  162 3.5 35
  163 0.1 1
  164 14.5 145
  165 1 10
  166 99.99 999
  167 1.68 17
  168 1 10
  178 9.5 95
  179 4.2 42
  180 1.26 13
  181 1 10
  188 3.5 35
  189 2 20
  190 1.64 16
  191 3.5 35
  192 10 100
  193 1 10
  194 0.55 6
  195 2.5 25
  202 2 20
  204 2 20
  205 0.2 2
  206 16.5 165
  207 31.5 315
  208 17 170
  209 0.35 4
  216 3.5 35
  217 3 30
  222 8.5 85
  223 0.3 3
  234 6.5 65
  235 4 40
  236 4 40
  250 1.12 11
  251 33.5 335
  252 5 50
//
