MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004520
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004520
RECORD_TITLE: 5-ALPHA-CHOLESTAN-3-ALPHA-YL BENZOATE; 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$NAME: 5-ALPHA-CHOLESTAN-3-ALPHA-YL BENZOATE
CH$NAME: EPICHOLESTANYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C34H52O2
CH$EXACT_MASS: 492.39673
CH$SMILES: C(C([H])14)C(OC(=O)c(c5)cccc5)CCC1(C)C(C(CC4)3)CCC(C)(C23)C(C(CCCC(C)C)C)CC2
CH$IUPAC: InChI=1S/C34H52O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-13,23-24,26-31H,9-11,14-22H2,1-5H3/t24-,26+,27-,28?,29?,30?,31?,33+,34-/m1/s1
CH$LINK: CAS
6030-70-2
CH$LINK: INCHIKEY
YVXZAWFNDQLXBU-YVYPUYPBSA-N
AC$INSTRUMENT: SHIMADZU QP-1000
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: splash10-0aou-9842000000-26746f83ca49a65ef28f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
39 6.45 65
40 2.51 25
41 43.39 434
42 4.9 49
43 65.44 654
44 2.65 27
50 1.73 17
51 6.17 62
53 4.79 48
54 2.16 22
55 49.25 493
56 7.48 75
57 32.95 330
58 1.45 15
65 2.35 24
66 1.29 13
67 34.36 344
68 8.45 85
69 27.17 272
70 4.27 43
71 12.91 129
76 1.25 13
77 30.04 300
78 4.38 44
79 33.72 337
80 6.8 68
81 48.14 481
82 8.11 81
83 15.93 159
84 1.73 17
85 2.79 28
91 23.75 238
92 7.3 73
93 37.04 370
94 13.85 139
95 40.72 407
96 4.99 50
97 9.39 94
104 3.01 30
105 85.88 859
106 21.68 217
107 38.78 388
108 33.69 337
109 25.23 252
110 3.22 32
111 7.17 72
115 1.34 13
117 4.25 43
118 2.65 27
119 18.94 189
120 11.58 116
121 23.49 235
122 14.45 145
123 29.24 292
124 3.34 33
125 2.2 22
127 1 10
129 1.21 12
131 6.93 69
132 2.68 27
133 17.2 172
134 14.29 143
135 21.48 215
136 7.34 73
137 4.17 42
143 1.05 11
145 14.99 150
146 5.99 60
147 32.75 328
148 10.92 109
149 13.72 137
150 2.26 23
151 2.02 20
152 1.61 16
159 9.88 99
160 7.44 74
161 15.56 156
162 9.67 97
163 6.06 61
164 1.05 11
165 1.75 18
173 9.53 95
174 4.76 48
175 7.58 76
176 6.87 69
177 3.24 32
179 1.22 12
187 6.82 68
188 5.02 50
189 5.31 53
190 1.49 15
191 1.63 16
193 1.74 17
199 1.46 15
201 22.35 224
202 7.98 80
203 7.5 75
204 1.48 15
205 1.61 16
206 1.9 19
207 1.39 14
215 99.99 999
216 48.28 483
217 23.35 234
218 3.95 40
219 2.03 20
220 1.22 12
229 3.87 39
230 19.71 197
231 9.57 96
232 1.88 19
233 1.2 12
243 1.71 17
244 2.28 23
245 2.39 24
247 2.44 24
256 2.07 21
257 22.35 224
258 4.79 48
259 1.73 17
260 3.86 39
261 2.24 22
262 7.34 73
263 1.71 17
274 3.04 30
275 3.1 31
276 1.04 10
285 1.78 18
287 1.26 13
288 1.67 17
289 1.06 11
301 2.03 20
302 1.3 13
313 1.49 15
314 2.36 24
315 2.33 23
316 10.82 108
317 2.6 26
328 2.95 30
329 2.02 20
337 3.23 32
338 1.28 13
355 38.41 384
356 10.94 109
357 1.3 13
370 72.83 728
371 27.33 273
372 4.58 46
373 0.53 5
377 0.12 1
378 0.09 1
386 0.08 1
387 0.16 2
477 0.08 1
492 0.85 9
493 0.29 3
//