ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010318
RECORD_TITLE: CIS-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$NAME: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂O₄
CH$EXACT_MASS: 172.07356
CH$SMILES: OC(=O)C([H])(C1)C([H])(CCC1)C(O)=O
CH$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+
CH$LINK: INCHIKEY QSAWQNUELGIYBC-OLQVQODUSA-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$SPLASH: splash10-003r-9200000000-41ffb65ffa188df1330f
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  15 4.09 41
  17 1.15 12
  18 5.11 51
  19 1.36 14
  26 5.37 54
  27 39.97 400
  29 14.77 148
  31 3.22 32
  38 3.53 35
  39 44.89 449
  40 6.98 70
  41 50.23 502
  42 5.36 54
  43 18.35 184
  44 1.16 12
  45 38.46 385
  46 1.73 17
  47 1.88 19
  50 3.76 38
  51 8.89 89
  52 5.24 52
  53 22.29 223
  54 37.66 377
  55 19.87 199
  56 3.9 39
  57 4.39 44
  58 1.05 11
  60 3.13 31
  61 1.15 12
  63 1.44 14
  65 3.88 39
  66 11.5 115
  67 54.77 548
  68 14.19 142
  69 5 50
  70 2.35 24
  71 2.4 24
  72 1.03 10
  73 12.32 123
  77 7.77 78
  78 1.85 19
  79 17.94 179
  80 36.03 360
  81 99.99 999
  82 35.09 351
  83 3.93 39
  84 1.9 19
  85 2.26 23
  86 6.07 61
  87 4.7 47
  94 2.49 25
  95 3.67 37
  97 9.71 97
  98 2.42 24
  99 11.17 112
  100 3.84 38
  107 1.01 10
  108 38.46 385
  109 6.66 67
  110 1.26 13
  111 4.33 43
  112 4.5 45
  113 1.11 11
  117 1.09 11
  125 2.06 21
  126 68.47 685
  127 6.98 70
  128 5.76 58
  136 1.9 19
  154 12.33 123
  155 9.19 92
  173 1.75 18
//