ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003480
RECORD_TITLE: CHOLESTERYL STEARATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: CHOLESTERYL STEARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₅H₈₀O₂
CH$EXACT_MASS: 652.61583
CH$SMILES: C(OC([H])(C4)CC(C3(C4)C)=CCC([H])(C23[H])C([H])(C1(CC2)C)CCC(C(CCCC(C)C)([H])C)1[H])(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
CH$LINK: INCHIKEY XHRPOTDGOASDJS-XNTGVSEISA-N

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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-3911000000-c20be6d83f88a7323d99
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  43 2.03 20
  55 4.71 47
  56 0.54 5
  57 20.7 207
  58 0.7 7
  60 0.31 3
  64 0.85 9
  67 5.4 54
  68 2.6 26
  69 12.58 126
  70 1.68 17
  71 13.04 130
  79 2.02 20
  80 22.4 224
  81 26.51 265
  82 5.6 56
  83 23.1 231
  84 0.36 4
  85 3.28 33
  86 0.76 8
  91 13.68 137
  92 20.14 201
  93 8.31 83
  94 7.14 71
  95 34.12 341
  96 7.68 77
  97 16.29 163
  98 0.99 10
  99 1.02 10
  105 36.8 368
  106 99.99 999
  107 24.15 242
  108 15.74 157
  109 30.6 306
  110 13.8 138
  111 11.84 118
  112 0.8 8
  113 1.43 14
  115 0.68 7
  117 7.21 72
  118 34.02 340
  119 15.98 160
  120 14.55 146
  121 12.02 120
  122 7.33 73
  123 16.94 169
  124 3.54 35
  125 5.44 54
  126 1.36 14
  127 3.49 35
  128 1.66 17
  131 18.56 186
  132 5.62 56
  133 11.4 114
  134 8.01 80
  135 20.89 209
  136 4.36 44
  137 13.67 137
  138 1.48 15
  139 1.9 19
  141 1.31 13
  142 1.29 13
  143 4.19 42
  144 2.14 21
  145 13.44 134
  146 4.99 50
  147 21.44 214
  148 5.45 55
  149 16.52 165
  150 2.42 24
  151 7.22 72
  152 1.45 15
  153 1.39 14
  157 2.97 30
  158 2.17 22
  159 7.99 80
  160 19.25 193
  161 14.14 141
  162 3.58 36
  164 10.01 100
  165 0.99 10
  166 5.59 56
  167 0.41 4
  168 2.05 21
  170 0.36 4
  171 2.45 25
  172 1.03 10
  173 7.89 79
  174 4.42 44
  175 4.65 47
  177 2.03 20
  180 3.33 33
  181 1.59 16
  185 5.22 52
  186 1.51 15
  187 3.41 34
  188 0.44 4
  189 1.29 13
  191 3.04 30
  193 5.85 59
  197 0.93 9
  200 9.59 96
  202 0.81 8
  203 0.75 8
  205 1.85 19
  206 2.95 30
  207 3.54 35
  211 1.36 14
  212 0.57 6
  214 9.96 100
  215 4.77 48
  216 4.39 44
  219 1.22 12
  221 0.93 9
  227 3.95 40
  228 2.86 29
  230 2.52 25
  234 0.33 3
  241 2.59 26
  246 1.39 14
  247 0.49 5
  248 5.06 51
  249 1.68 17
  250 4.04 40
  251 7.8 78
  252 1.59 16
  254 0.74 7
  255 29.34 293
  257 11.01 110
  262 5.78 58
  263 1.27 13
  264 1.18 12
  267 0.47 5
  274 1.95 20
  275 1.51 15
  276 1.38 14
  284 3.48 35
  285 0.25 3
  288 2.41 24
  289 2.87 29
  298 0.42 4
  301 1.74 17
  315 3.49 35
  316 0.36 4
  340 1.94 19
  342 0.51 5
  354 12.94 129
  355 3.71 37
  356 2.38 24
  357 0.78 8
  367 1.4 14
  368 1.18 12
  369 74.71 747
  370 22.69 227
  371 4.02 40
//