ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002659
RECORD_TITLE: OCTACOSANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: OCTACOSANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₅₈
CH$EXACT_MASS: 394.45385
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
CH$LINK: INCHIKEY ZYURHZPYMFLWSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6058639

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$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$SPLASH: splash10-0abc-9200000000-7294b41f42fa63d08323
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  41 21 210
  42 7.8 78
  43 68.4 684
  47 0.6 6
  51 1.8 18
  52 0.6 6
  53 0.2 2
  54 0.29 3
  55 24.2 242
  56 16.8 168
  57 99.99 999
  58 0.45 5
  59 3.2 32
  60 2.5 25
  63 0.1 1
  65 0.08 1
  67 5.6 56
  68 5 50
  69 16.9 169
  70 1.08 11
  71 71.9 719
  72 3.8 38
  73 1.9 19
  75 0.06 1
  77 1.5 15
  78 2 20
  79 2.5 25
  80 0.04 0
  81 3.8 38
  82 7.7 77
  83 14.9 149
  84 0.59 6
  85 47.1 471
  86 4 40
  87 1.2 12
  89 0.07 1
  90 1 10
  92 0.8 8
  93 2.6 26
  94 0.03 0
  95 5.4 54
  96 3.5 35
  97 15.1 151
  98 0.42 4
  99 15 150
  100 2.3 23
  102 1.3 13
  103 0.13 1
  104 1.4 14
  105 0.3 3
  108 2.5 25
  109 0.31 3
  110 1.4 14
  111 6.3 63
  112 4.5 45
  113 1.12 11
  114 1.2 12
  115 0.1 1
  116 1.5 15
  119 0.21 2
  120 0.7 7
  121 0.5 5
  123 2 20
  124 0.12 1
  125 1.8 18
  126 3.5 35
  127 8 80
  128 0.04 0
  129 0.7 7
  130 1.3 13
  132 1.5 15
  134 0.02 0
  135 4.2 42
  137 1.7 17
  141 7.4 74
  142 0.14 1
  145 2.1 21
  147 5.9 59
  148 1.8 18
  149 1.85 19
  150 4.1 41
  151 2.2 22
  152 2.6 26
  153 0.19 2
  154 3.2 32
  155 2.2 22
  156 4.1 41
  157 0.03 0
  159 0.1 1
  163 0.3 3
  165 4.4 44
  166 0.02 0
  168 1.9 19
  169 1.5 15
  170 1.5 15
  175 0.1 1
  177 1 10
  178 0.4 4
  179 1.3 13
  180 0.22 2
  181 0.9 9
  182 1.4 14
  183 3.2 32
  184 0.1 1
  187 4.3 43
  188 1.8 18
  189 0.1 1
  191 0.07 1
  192 0.4 4
  193 1 10
  194 1.5 15
  196 0.11 1
  197 6 60
  198 0.9 9
  206 0.2 2
  209 0.25 3
  210 0.4 4
  211 2.2 22
  212 1.2 12
  217 0.04 0
  218 3.7 37
  219 1.1 11
  221 2.5 25
  222 1.4 14
  224 1.5 15
  225 2.6 26
  238 1.4 14
  239 0.12 1
  240 1.1 11
  249 1.8 18
  251 1.2 12
  252 0.02 0
  253 0.8 8
  254 0.8 8
  255 1.1 11
  259 0.17 2
  269 0.3 3
  270 1.6 16
  271 0.3 3
  280 0.11 1
  282 0.2 2
  283 0.6 6
  295 1.6 16
  309 0.15 2
  310 1.2 12
  313 1.3 13
  314 0.5 5
  315 0.09 1
  316 1.8 18
  317 0.1 1
  323 1.2 12
  327 0.17 2
  329 0.5 5
  337 1.3 13
  343 0.11 1
  352 3.1 31
  354 1.3 13
  355 4.8 48
  372 2.4 24
  373 0.49 5
  374 1.2 12
  375 1.9 19
  376 1.3 13
  377 0.21 2
  378 1.3 13
  388 3.1 31
  389 5.8 58
  390 0.32 3
  391 1.1 11
  392 5.8 58
  394 2.7 27
//