ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010319
RECORD_TITLE: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
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$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-003r-9200000000-c7896441aad00aa1ad06
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  15 2.92 29
  17 1.1 11
  18 4.74 47
  19 1.09 11
  26 4.15 42
  27 33.49 335
  29 14.93 149
  31 5.54 55
  38 2.53 25
  39 38.98 390
  40 5.91 59
  41 46.1 461
  42 4.96 50
  43 21.7 217
  44 1.33 13
  45 35.49 355
  46 1.26 13
  47 2.19 22
  50 3.1 31
  51 7.38 74
  52 4.39 44
  53 20.73 207
  54 27.39 274
  55 21.55 216
  56 10.01 100
  57 5.05 51
  58 1.09 11
  59 1.12 11
  60 7.91 79
  61 4.32 43
  63 1.2 12
  65 3.84 38
  66 7.52 75
  67 43.54 435
  68 17.8 178
  69 7.96 80
  70 1.56 16
  71 2.41 24
  73 19.33 193
  74 1.68 17
  77 7.52 75
  78 1.63 16
  79 17.38 174
  80 23.96 240
  81 99.99 999
  82 32 320
  83 6.99 70
  84 1.34 13
  85 2.6 26
  86 5.42 54
  87 4.12 41
  94 1.24 12
  95 2.49 25
  97 5.78 58
  98 1.5 15
  99 19.19 192
  100 3.37 34
  108 19.96 200
  109 9.34 93
  110 4.38 44
  111 3.2 32
  112 2.6 26
  113 1.54 15
  123 1.54 15
  126 36.41 364
  127 7.58 76
  128 44.82 448
  129 3.47 35
  136 1.86 19
  154 9.04 90
  155 8.55 86
  173 1.12 11
//