ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009578
RECORD_TITLE: 4-TERT-BUTYLBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: 4-TERT-BUTYLBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: OC(=O)c(c1)ccc(c1)C(C)(C)C
CH$IUPAC: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
CH$LINK: INCHIKEY KDVYCTOWXSLNNI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040703

AC$INSTRUMENT: JEOL JMS-AX-505-H
AC$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$SPLASH: splash10-01rf-9500000000-33fe4a180efeca1f9086
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  27 8.47 85
  28 1.39 14
  29 8.78 88
  38 1.74 17
  39 24.73 247
  40 2.53 25
  41 55.42 554
  42 2.58 26
  43 1.96 20
  45 7.04 70
  50 9.41 94
  51 20.33 203
  52 4.28 43
  53 5.14 51
  55 5.61 56
  56 1.79 18
  57 6.99 70
  58 6.1 61
  59 5.41 54
  62 2.33 23
  63 8.26 83
  64 2.31 23
  65 13.31 133
  66 2.37 24
  67 1.69 17
  68 1.26 13
  69 7.48 75
  70 1.21 12
  71 2.88 29
  72 8.88 89
  73 4.73 47
  74 3.51 35
  75 5.82 58
  76 5.17 52
  77 28.43 284
  78 6.46 65
  79 21.8 218
  80 2.28 23
  81 4.9 49
  82 1.52 15
  83 2.03 20
  84 1.13 11
  85 1.18 12
  87 1.12 11
  89 4.57 46
  90 3.77 38
  91 59.18 592
  92 5.81 58
  93 2.47 25
  95 1.89 19
  96 1.14 11
  97 1.73 17
  98 1.03 10
  101 2.21 22
  102 3.86 39
  103 8 80
  104 1.51 15
  105 7.4 74
  107 8.36 84
  109 1.04 10
  111 1.04 10
  115 11.33 113
  116 3.06 31
  117 8.36 84
  118 4.71 47
  119 4.2 42
  120 1.09 11
  121 1.03 10
  123 3.03 30
  131 1.55 16
  133 1.69 17
  135 39.4 394
  136 4.53 45
  137 1.55 16
  145 3.28 33
  147 1.69 17
  149 1.01 10
  161 1.7 17
  162 1.2 12
  163 99.99 999
  164 14.27 143
  165 1.43 14
  178 20.68 207
  179 2.84 28
//