ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008260
RECORD_TITLE: HEXANEDIOL DODECANEDIOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA

CH$NAME: HEXANEDIOL DODECANEDIOATE
CH$NAME: 2,9-DIOXACYCLOICOSAN-1,10-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₃₂O₄
CH$EXACT_MASS: 312.23006
CH$SMILES: O=C(C1)OCCCCCCOC(=O)CCCCCCCCC1
CH$IUPAC: InChI=1S/C18H32O4/c19-17-13-9-5-3-1-2-4-6-10-14-18(20)22-16-12-8-7-11-15-21-17/h1-16H2
CH$LINK: INCHIKEY VPNRJIKJACGVJW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21315705

AC$INSTRUMENT: HITACHI M-60
AC$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$SPLASH: splash10-053u-9200000000-b019585061d054bdbb62
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  17 2.92 29
  27 9.23 92
  28 2.43 24
  29 19.1 191
  31 2.18 22
  39 10.47 105
  40 1.64 16
  41 61.51 615
  42 23.56 236
  43 27.88 279
  44 1.39 14
  45 4.13 41
  53 6.33 63
  54 25.7 257
  55 99.99 999
  56 14.22 142
  57 10.79 108
  58 5.01 50
  59 2.78 28
  60 3.89 39
  67 26.06 261
  68 8.2 82
  69 26.1 261
  70 7.56 76
  71 9.86 99
  72 1.18 12
  73 7.12 71
  79 3.12 31
  80 2.43 24
  81 16.82 168
  82 65.75 658
  83 51.66 517
  84 27.72 277
  85 8.72 87
  86 1.32 13
  87 1.64 16
  91 1.62 16
  93 3.72 37
  94 3.32 33
  95 5.27 53
  96 5.92 59
  97 14.64 146
  98 45.52 455
  99 14.61 146
  100 3.4 34
  101 14.9 149
  105 1.67 17
  107 2.28 23
  108 2.65 27
  109 5.69 57
  110 3.34 33
  111 9.29 93
  112 18.66 187
  113 3.45 35
  114 2.75 28
  115 7.43 74
  119 2.22 22
  121 1.49 15
  123 4.48 45
  124 3.25 33
  125 6.64 66
  126 2.05 21
  127 2.51 25
  129 8.03 80
  133 2.08 21
  134 2.01 20
  135 6.94 69
  137 2.06 21
  138 1.61 16
  139 1.19 12
  141 1.06 11
  142 3.84 38
  143 2.11 21
  147 1.63 16
  148 1.36 14
  149 5.17 52
  150 1.23 12
  151 1.57 16
  152 19.6 196
  153 5.52 55
  155 1.46 15
  161 1.97 20
  165 1.23 12
  166 5.58 56
  167 3.57 36
  168 1.87 19
  193 1.09 11
  194 5.66 57
  195 2.71 27
  210 1.1 11
  213 36.39 364
  214 5.26 53
  215 4.33 43
  229 8.47 85
  230 1.09 11
  265 7.34 73
  266 1.22 12
  312 1.85 19
//