ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001880
RECORD_TITLE: 5-CHOLESTEN-3BETA-YL HEPTAFLUOROBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: 5-CHOLESTEN-3BETA-YL HEPTAFLUOROBUTYRATE
CH$NAME: CHOLESTERYL HEPTAFLUOROBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₅F₇O₂
CH$EXACT_MASS: 582.33078
CH$SMILES: C(C14)CC(C(CCC(C34)C(C)(C(=CC3)2)CCC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(C2)[H])1C)C(CCCC(C)C)C
CH$IUPAC: InChI=1S/C31H45F7O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-27(20,4)25(22)14-16-28(23,24)5)40-26(39)29(32,33)30(34,35)31(36,37)38/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,27+,28-/m1/s1
CH$LINK: INCHIKEY UGFHVHIEZCURFA-IINHWNONSA-N

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$SPLASH: splash10-014i-5924000000-8e34341609e8159897e7
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  41 4.2 42
  43 9.8 98
  53 2.2 22
  55 19.8 198
  56 2.3 23
  57 18.4 184
  58 1 10
  65 1 10
  67 13.7 137
  68 2.4 24
  69 14.8 148
  70 1.4 14
  71 9.5 95
  77 3.8 38
  78 1.3 13
  79 12.6 126
  80 2.6 26
  81 24.5 245
  82 3.1 31
  83 8.1 81
  85 1.9 19
  91 14.9 149
  92 4.4 44
  93 16.5 165
  94 5.2 52
  95 20 200
  96 2.1 21
  97 4.6 46
  100 1 10
  103 1.3 13
  104 1.5 15
  105 19.1 191
  106 6.2 62
  107 17.6 176
  108 6.6 66
  109 10.3 103
  110 1.6 16
  111 2.8 28
  115 1.7 17
  116 1.1 11
  117 6.8 68
  118 3.6 36
  119 11.5 115
  120 11.2 112
  121 10.8 108
  122 2.9 29
  123 5.5 55
  125 1 10
  128 2.1 21
  129 4.1 41
  130 2.5 25
  131 10.4 104
  132 3.2 32
  133 13.6 136
  134 4 40
  135 10.1 101
  136 2.1 21
  137 2 20
  141 1.3 13
  142 1.7 17
  143 12 120
  144 4.5 45
  145 23.9 239
  146 6.8 68
  147 18.2 182
  148 4.4 44
  149 5.3 53
  150 1.1 11
  151 1.4 14
  155 1 10
  157 6.1 61
  158 8.4 84
  159 12.6 126
  160 7.4 74
  161 7.6 76
  162 2 20
  163 4.3 43
  165 1.2 12
  169 2.3 23
  171 4 40
  172 1.8 18
  173 4.1 41
  174 1.6 16
  175 2.1 21
  177 1.1 11
  185 3.9 39
  186 1.4 14
  187 2.2 22
  191 1.2 12
  193 1.4 14
  197 1.5 15
  199 6 60
  200 2.1 21
  201 2.5 25
  205 2.3 23
  206 2.1 21
  213 18.1 181
  214 6.3 63
  215 3.5 35
  216 1 10
  227 2.1 21
  228 8.3 83
  229 3 30
  241 1.3 13
  245 1.3 13
  246 1.3 13
  247 11.7 117
  248 2.9 29
  255 11.7 117
  256 2.6 26
  259 1.3 13
  260 9.1 91
  261 3.3 33
  274 1.1 11
  275 4.3 43
  276 1.1 11
  283 1.5 15
  301 1.2 12
  326 1.5 15
  339 1.2 12
  353 15 150
  354 4.7 47
  368 99.99 999
  369 34.4 344
  370 6.2 62
  427 4.2 42
  428 1.9 19
  469 2.6 26
  567 1.2 12
  582 1 10
//