ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009566
RECORD_TITLE: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC 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$NAME: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂O₄
CH$EXACT_MASS: 172.07356
CH$SMILES: OC(=O)C(C1)C(CCC1)C(O)=O
CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
CH$LINK: INCHIKEY QSAWQNUELGIYBC-PHDIDXHHSA-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$SPLASH: splash10-003r-9200000000-9bc803e7923fc5d3ee8e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  26 2.56 26
  27 21.19 212
  28 5.35 54
  29 11.26 113
  31 2.84 28
  37 1.63 16
  38 3.72 37
  39 34.98 350
  40 6.9 69
  41 44.55 446
  42 5.08 51
  43 19.67 197
  44 1.13 11
  45 15.21 152
  47 1.77 18
  50 2.12 21
  51 5.54 55
  52 3.19 32
  53 17.31 173
  54 18.34 183
  55 22.64 226
  56 11.5 115
  57 6.57 66
  58 1.42 14
  59 1.26 13
  60 9.83 98
  61 5.57 56
  65 3.1 31
  66 6.92 69
  67 34.08 341
  68 21.28 213
  69 15.36 154
  70 2.33 23
  71 3.91 39
  72 1.02 10
  73 23.42 234
  74 2.38 24
  77 7.21 72
  78 1.8 18
  79 19.2 192
  80 23.94 239
  81 99.99 999
  82 27.05 271
  83 8.78 88
  84 2 20
  85 3.47 35
  86 20.09 201
  87 5.85 59
  94 1.54 15
  95 3.47 35
  97 6.85 69
  98 2.14 21
  99 22.71 227
  100 4.07 41
  107 1.25 13
  108 23.77 238
  109 11.93 119
  110 6.12 61
  111 4.12 41
  112 3.42 34
  113 2.38 24
  125 2.19 22
  126 44.62 446
  127 9.66 97
  128 61.77 618
  129 5.88 59
  136 2.41 24
  154 16.83 168
  155 3.19 32
//