ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003088
RECORD_TITLE: CHOLESTA-3,5-DIENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: CHOLESTA-3,5-DIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₄
CH$EXACT_MASS: 368.34430
CH$SMILES: C(C3([H])4)(C)(C([H])(CC4)C(CCCC(C)C)([H])C)CCC(C3([H])1)([H])C(C)(C2)C(C=CC2)=CC1
CH$IUPAC: InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
CH$LINK: INCHIKEY RLHIRZFWJBOHHD-HKQCOZBKSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052f-9700000000-909a83404e7bea52da0a
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  41 73 730
  42 25 250
  43 99.99 999
  44 4.4 44
  55 46 460
  56 35 350
  57 91.1 911
  58 0.03 0
  67 2 20
  68 3 30
  69 21 210
  70 0.04 0
  71 14 140
  77 11 110
  78 4 40
  79 0.21 2
  80 5 50
  81 36 360
  82 7 70
  83 0.13 1
  91 16 160
  92 9 90
  93 36 360
  94 0.11 1
  95 21 210
  96 5 50
  97 6 60
  105 0.36 4
  106 13 130
  107 27 270
  108 12 120
  109 0.17 2
  114 10 100
  116 4 40
  117 16 160
  118 0.1 1
  119 19 190
  120 22 220
  121 18 180
  122 0.06 1
  123 9 90
  124 3 30
  128 28 280
  129 0.14 1
  130 5 50
  131 16 160
  132 4 40
  133 0.12 1
  134 4 40
  135 18 180
  136 9 90
  137 0.04 0
  141 33 330
  142 34 340
  143 22 220
  144 0.1 1
  145 21 210
  146 8 80
  147 28 280
  148 0.1 1
  149 9 90
  155 18 180
  156 12 120
  157 0.2 2
  158 16 160
  159 10 100
  160 6 60
  161 0.07 1
  162 2 20
  179 2 20
  180 4 40
  181 0.09 1
  182 2 20
  183 4 40
  184 3 30
  185 0.02 0
  193 6 60
  194 4 40
  195 8 80
  196 0.04 0
  197 6 60
  211 9 90
  212 4 40
  213 0.05 1
  237 5 50
  238 1 10
  247 12 120
  248 0.05 1
  249 1 10
  255 6 60
  256 2 20
  260 0.1 1
  262 1 10
  269 2 20
  353 5 50
  366 0.18 2
  367 3 30
  368 20 200
  369 2 20
//