ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005033
RECORD_TITLE: 5-OCTYLPYRIDINE-2-CARBOXYLIC ACID; 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$NAME: 5-OCTYLPYRIDINE-2-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₁NO₂
CH$EXACT_MASS: 235.15723
CH$SMILES: CCCCCCCCc(c1)cnc(C(O)=O)c1
CH$IUPAC: InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-8-12-9-10-13(14(16)17)15-11-12/h9-11H,2-8H2,1H3,(H,16,17)
CH$LINK: INCHIKEY TVASHDLWKCMJDO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80181003

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$SPLASH: splash10-052f-9700000000-a3961bcaf46dc9c10703
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  50 16.1 161
  51 26.7 267
  52 20 200
  53 1.41 14
  54 2.3 23
  55 27 270
  56 5.1 51
  57 7.06 71
  58 4.2 42
  63 7.1 71
  64 10 100
  65 5.54 55
  66 9.1 91
  76 2.3 23
  77 18.4 184
  78 1.73 17
  79 21 210
  80 9.8 98
  91 30.1 301
  92 6.14 61
  93 99.99 999
  94 10.8 108
  104 8.7 87
  105 1.33 13
  106 88.4 884
  117 3.5 35
  118 5 50
  119 4.14 41
  120 3.3 33
  132 12 120
  133 6.1 61
  134 0.62 6
  135 11.1 111
  136 12 120
  137 57.4 574
  138 0.49 5
  146 4.5 45
  148 14.2 142
  149 5 50
  150 8.34 83
  151 12.1 121
  162 6.7 67
  163 7.5 75
  164 0.8 8
  174 2.1 21
  175 3 30
  176 3 30
  178 0.3 3
  179 1 10
  190 7 70
  191 7.5 75
  192 0.9 9
  206 5 50
  207 2.1 21
  217 4 40
  234 0.62 6
  235 10 100
  236 1.1 11
//