ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004582
RECORD_TITLE: 2,4-OCTADIENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2,4-OCTADIENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O2
CH$EXACT_MASS: 140.08373
CH$SMILES: CCCC=CC=CC(O)=O
CH$IUPAC: InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h4-7H,2-3H2,1H3,(H,9,10)/b5-4+,7-6+
CH$LINK: CAS 83615-26-3
CH$LINK: INCHIKEY QZGIOJSVUOCUMC-YTXTXJHMSA-N
AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0005-9000000000-c25d99f74a022b97d871
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  31 1.7 17
  37 1.3 13
  38 4.4 44
  39 4.49 45
  41 42.1 421
  42 28.5 285
  43 11.4 114
  44 0.12 1
  45 10 100
  47 0.5 5
  50 4.4 44
  51 1.01 10
  52 6.2 62
  53 20.9 209
  54 4.2 42
  55 3.45 35
  56 2.6 26
  57 3.6 36
  59 0.5 5
  60 0.06 1
  61 0.5 5
  62 1.5 15
  63 4.6 46
  64 0.14 1
  65 20.9 209
  66 10.8 108
  67 27.8 278
  68 0.96 10
  69 7.9 79
  70 24.3 243
  71 2.9 29
  73 0.09 1
  74 0.6 6
  75 0.8 8
  77 9.7 97
  78 0.26 3
  79 17.1 171
  80 6.2 62
  81 13.3 133
  82 0.22 2
  83 7.1 71
  84 9.8 98
  85 0.8 8
  86 0.6 6
  91 3.4 34
  92 0.5 5
  93 5.4 54
  94 0.55 6
  95 25.8 258
  96 3.1 31
  97 99.99 999
  98 2.85 29
  99 9.5 95
  100 0.5 5
  107 2.2 22
  111 0.56 6
  112 0.9 9
  122 0.9 9
  123 1.7 17
  125 0.27 3
  140 32.4 324
  141 3 30
//
