MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004519
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004519
RECORD_TITLE: 5-ALPHA-CHOLESTAN-3-BETA-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$NAME: 5-ALPHA-CHOLESTAN-3-BETA-YL BENZOATE
CH$NAME: CHOLESTANYL 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
5808-11-7
CH$LINK: INCHIKEY
YVXZAWFNDQLXBU-BUTIHPCESA-N
AC$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-9841000000-57a75ee8904bc6bbaf91
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
39 5.61 56
40 11.01 110
41 37.68 377
42 4.35 44
43 56.48 565
44 4.14 41
50 2.05 21
51 6.24 62
53 4.4 44
54 1.96 20
55 47.34 473
56 8.13 81
57 31.76 318
58 1.41 14
65 2.17 22
66 1.24 12
67 34.16 342
68 9.48 95
69 28.69 287
70 4.5 45
71 12.98 130
76 1.25 13
77 31.31 313
78 4.6 46
79 32.66 327
80 6.91 69
81 51.84 518
82 9.1 91
83 16.07 161
84 1.65 17
85 2.79 28
91 24 240
92 7.59 76
93 38.95 390
94 14.1 141
95 42.62 426
96 5.26 53
97 10.7 107
104 3.2 32
105 95.81 958
106 25.27 253
107 44.12 441
108 27.85 279
109 23.53 235
110 3.42 34
111 8.31 83
115 1.52 15
117 4.28 43
118 2.9 29
119 20.76 208
120 11.43 114
121 26.79 268
122 15.51 155
123 25.65 257
124 3.24 32
125 2.05 21
129 1.23 12
131 6.58 66
132 2.51 25
133 16.45 165
134 9.97 100
135 16.96 170
136 7.19 72
137 4.06 41
143 1.17 12
145 15.81 158
146 6 60
147 35.51 355
148 10.01 100
149 12.55 126
150 2.18 22
151 1.72 17
152 1.54 15
159 9.06 91
160 7.66 77
161 13.07 131
162 7.54 75
163 5.94 59
165 1.35 14
173 8.5 85
174 4.15 42
175 5.86 59
176 6.64 66
177 2.65 27
187 5.93 59
188 5.15 52
189 4.42 44
190 1.17 12
191 1.29 13
193 1.13 11
199 1.48 15
201 26.88 269
202 8.5 85
203 5.75 58
204 1.19 12
206 1.08 11
208 1.29 13
215 99.99 999
216 52.81 528
217 23.3 233
218 3.65 37
219 1.07 11
229 3.12 31
230 19.21 192
231 6.91 69
232 1.34 13
243 1.2 12
244 1.42 14
245 1.14 11
247 1.63 16
255 1.53 15
256 1.69 17
257 13.87 139
258 2.78 28
260 2.23 22
261 1.52 15
262 8.28 83
263 1.96 20
274 1.85 19
275 2.06 21
285 1.28 13
288 1.98 20
301 1.16 12
314 1.17 12
315 1.38 14
316 7.51 75
317 1.91 19
328 2.27 23
329 1 10
337 7.75 78
338 4.67 47
355 23.84 238
356 6.95 70
370 54.76 548
371 17.46 175
372 2.72 27
373 0.33 3
377 0.49 5
378 0.27 3
387 0.19 2
477 0.81 8
478 0.3 3
490 0.3 3
491 0.21 2
492 2.12 21
493 0.82 8
//