ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009565
RECORD_TITLE: 1,2,2-TRIMETHYL-1,3-CYCLOPENTANEDICARBOXYLIC 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$NAME: 1,2,2-TRIMETHYL-1,3-CYCLOPENTANEDICARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆O₄
CH$EXACT_MASS: 200.10486
CH$SMILES: OC(=O)C(C1)C(C)(C)C(C)(C(O)=O)C1
CH$IUPAC: InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
CH$LINK: INCHIKEY LSPHULWDVZXLIL-UHFFFAOYSA-N

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$SPLASH: splash10-0ap0-9500000000-2870c01c3ad0bda7f8b6
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  26 1.45 15
  27 25.96 260
  28 6.25 63
  29 20.6 206
  30 1.68 17
  31 19.97 200
  32 12.11 121
  38 1.59 16
  39 36.17 362
  40 7.91 79
  41 75.12 751
  42 8.08 81
  43 27.18 272
  44 1.69 17
  45 15.45 155
  46 1.02 10
  50 1.68 17
  51 6.22 62
  52 3.06 31
  53 22.19 222
  54 8.92 89
  55 42.44 424
  56 7.13 71
  57 5.71 57
  58 1.86 19
  59 28.23 282
  60 1.9 19
  63 1.85 19
  65 7.13 71
  66 2.98 30
  67 36.83 368
  68 70.83 708
  69 46.19 462
  70 12.25 123
  71 5.22 52
  72 1.13 11
  73 8.7 87
  74 1.92 19
  77 10.18 102
  78 2.22 22
  79 9.74 97
  80 2.92 29
  81 12.63 126
  82 28.63 286
  83 22.38 224
  84 4.07 41
  85 7.04 70
  86 4.03 40
  87 21.56 216
  88 1.61 16
  91 7.37 74
  92 1.3 13
  93 20.59 206
  94 5.59 56
  95 31.94 319
  96 36.43 364
  97 7.79 78
  98 4.27 43
  99 12.68 127
  100 7.94 79
  101 4.96 50
  105 1.19 12
  107 5.06 51
  108 46.02 460
  109 71.92 719
  110 9.97 100
  111 15.44 154
  112 5.66 57
  113 11.39 114
  114 15.58 156
  115 2.83 28
  121 9.59 96
  122 2.99 30
  123 2.29 23
  124 2.93 29
  125 5.3 53
  126 3.48 35
  127 1.42 14
  128 1.09 11
  135 2.54 25
  136 99.99 999
  137 22.21 222
  138 5.19 52
  139 20.74 207
  140 11.21 112
  141 1.63 16
  142 1.09 11
  149 3.56 36
  154 69.5 695
  155 11.54 115
  156 1.6 16
  164 49.85 499
  165 6.4 64
  167 2.55 26
  172 1.51 15
  182 14.71 147
  183 3.59 36
//