ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005102
RECORD_TITLE: 5-BUTYLPYRIDINE-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$NAME: 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CCCCc(c1)cnc(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023085

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$SPLASH: splash10-000i-9700000000-30874e54491bb7474ab4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50 7.8 78
  51 18.3 183
  52 17.1 171
  53 0.83 8
  54 1.1 11
  55 6.5 65
  56 2.3 23
  57 0.48 5
  62 1.1 11
  63 6.3 63
  64 7.1 71
  65 1.8 18
  66 6 60
  75 1.2 12
  76 2.4 24
  77 1.05 11
  78 15 150
  79 24.7 247
  80 6.1 61
  91 1.83 18
  92 21.8 218
  93 14.2 142
  94 1.1 11
  104 0.42 4
  105 4 40
  106 5.3 53
  107 4 40
  108 0.5 5
  118 1.1 11
  119 9.5 95
  120 1 10
  121 0.21 2
  134 1.2 12
  135 99.99 999
  136 16.2 162
  179 3.5 35
//