ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001875
RECORD_TITLE: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-CHOLAN-24-OATE; 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$NAME: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-CHOLAN-24-OATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₃₉F₉O₄
CH$EXACT_MASS: 622.27046
CH$SMILES: C(C4([H])1)CC(C(CCC([H])(C4([H])3)C(C([H])2CC3)(CCC(C2)OC(=O)C(F)(F)F)C)(C)1)([H])C(CCC(=O)OC(C(F)(F)F)C(F)(F)F)([H])C
CH$IUPAC: InChI=1S/C29H39F9O4/c1-15(4-9-22(39)42-23(27(30,31)32)28(33,34)35)19-7-8-20-18-6-5-16-14-17(41-24(40)29(36,37)38)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+,25+,26-/m1/s1
CH$LINK: INCHIKEY QSMCWSQCJINJEC-MIRCAXOXSA-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$SPLASH: splash10-0aru-9724000000-9b122caa6a9c4034d812
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  39 2.1 21
  40 1.4 14
  41 19.9 199
  42 3 30
  43 13.3 133
  44 2.6 26
  45 2.4 24
  47 1.8 18
  49 1 10
  50 1.5 15
  51 3.4 34
  53 7.3 73
  54 4.2 42
  55 65.7 657
  56 5.2 52
  57 6.9 69
  59 4 40
  64 1.7 17
  65 3.3 33
  66 2.3 23
  67 45.6 456
  68 35.3 353
  69 29.6 296
  70 2.3 23
  71 1.8 18
  73 1.9 19
  75 1.8 18
  76 1.4 14
  77 9.1 91
  78 4.5 45
  79 23.4 234
  80 11.1 111
  81 50.7 507
  82 16.6 166
  83 17.6 176
  84 1.3 13
  85 8.7 87
  89 1.1 11
  91 22.8 228
  92 6.6 66
  93 45 450
  94 18.8 188
  95 55.1 551
  96 6.6 66
  97 8.5 85
  99 1 10
  101 1.8 18
  103 1 10
  104 1.3 13
  105 19.8 198
  106 14 140
  107 53.1 531
  108 27.6 276
  109 30.1 301
  110 4.5 45
  111 4.3 43
  113 1 10
  115 4.1 41
  117 3.8 38
  118 2 20
  119 14 140
  120 8.5 85
  121 28.7 287
  122 17.7 177
  123 33 330
  124 4.3 43
  125 1.2 12
  128 2.7 27
  129 2.3 23
  131 4.4 44
  132 2 20
  133 13.3 133
  134 5.1 51
  135 18.6 186
  136 5.3 53
  137 6.7 67
  138 1.6 16
  139 1.3 13
  141 2 20
  145 5.4 54
  146 2.7 27
  147 30 300
  148 9.5 95
  149 16.6 166
  150 2.3 23
  151 2.3 23
  155 1.9 19
  157 1.1 11
  159 2.2 22
  160 5 50
  161 11.7 117
  162 4.9 49
  163 5.6 56
  173 3.9 39
  174 2 20
  175 4.3 43
  176 1.7 17
  177 1.4 14
  181 1.3 13
  187 3.3 33
  188 3 30
  189 2.5 25
  191 1 10
  195 1.5 15
  201 7.3 73
  202 1.8 18
  203 2.5 25
  207 3 30
  208 1.7 17
  209 4.1 41
  210 3.2 32
  211 1.7 17
  215 21.8 218
  216 16.5 165
  217 24 240
  218 3.7 37
  219 1.2 12
  221 1.7 17
  229 2.1 21
  230 14.5 145
  231 3.5 35
  233 1.1 11
  235 2.1 21
  237 1.6 16
  238 1.5 15
  257 2.8 28
  261 10.6 106
  262 7.3 73
  263 1.3 13
  274 1.6 16
  277 1.2 12
  281 1.5 15
  287 1.1 11
  288 3 30
  290 1.1 11
  293 1.7 17
  301 3.4 34
  302 8.5 85
  303 2 20
  315 14.8 148
  316 3.9 39
  329 99.99 999
  330 61.4 614
  331 12.8 128
  332 1.2 12
  344 38.8 388
  345 11.6 116
  346 3.1 31
  399 1.3 13
  400 3.7 37
  401 4.7 47
  413 2.1 21
  437 8.8 88
  438 2.4 24
  454 1.5 15
  455 2.5 25
  493 6.3 63
  494 1.2 12
  508 4 40
  509 3.9 39
  607 5.4 54
  608 1.3 13
  622 27.8 278
  623 9.2 92
//