ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004112
RECORD_TITLE: 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020732

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-03di-3910000000-618880f8fd7b8ec3d473
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  27 8.4 84
  29 4.1 41
  39 9.6 96
  41 19.4 194
  43 16.7 167
  45 2.1 21
  51 5.1 51
  52 0.14 1
  53 2.8 28
  55 3.1 31
  57 6.6 66
  63 0.34 3
  64 1.5 15
  65 6.6 66
  77 10.8 108
  78 0.42 4
  79 4.8 48
  89 3.2 32
  90 1.4 14
  91 6.73 67
  92 5.9 59
  93 2.6 26
  102 1.9 19
  103 0.71 7
  104 5.3 53
  105 13 130
  106 1.4 14
  107 4.15 42
  108 3.3 33
  115 12.4 124
  116 4.4 44
  117 3.07 31
  118 25.5 255
  119 54.3 543
  120 5.8 58
  128 0.31 3
  129 1.9 19
  131 3.2 32
  133 2.7 27
  145 0.47 5
  161 94 940
  162 13.2 132
  163 99.99 999
  164 2.34 23
  165 2.3 23
  206 45 450
  207 6.7 67
//