MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011901
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011901
RECORD_TITLE: CHOLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: CHOLIC ACID
CH$NAME: 3ALPHA,7ALPHA,12ALPHA-TRIHYDROXY-5BETA-CHOLAN-24-OIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C2([H])O)C(C3(C)4)(C(C([H])(O)CC3([H])CC([H])(O)CC4)(C(C21C)([H])CCC1([H])C([H])(C)CCC(O)=O)[H])[H]
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS
81-25-4
CH$LINK: NIKKAJI
J8.604E
CH$LINK: INCHIKEY
BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: COMPTOX
DTXSID6040660
AC$INSTRUMENT: HITACHI M-2500
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: splash10-0fk9-5796000000-2876080f3fa17fb96370
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
18 1.84 18
27 3.42 34
28 1.32 13
29 7.38 74
31 1.68 17
39 4.01 40
41 19.04 190
42 1.94 19
43 12.39 124
44 2.05 21
45 2.36 24
53 5.82 58
54 1.6 16
55 32.49 325
56 2.74 27
57 8.09 81
59 3.76 38
60 6.61 66
65 2.33 23
66 1.42 14
67 16.98 170
68 4.49 45
69 10.61 106
70 2.39 24
71 4.46 45
73 1.89 19
77 7.41 74
79 16.33 163
80 4.61 46
81 27.99 280
82 4.56 46
83 9.74 97
84 4 40
85 3.89 39
91 16.12 161
92 4.07 41
93 21.95 220
94 9.6 96
95 20.52 205
96 3.62 36
97 4.96 50
99 2.68 27
101 2.55 26
103 1.37 14
104 1.15 12
105 18.47 185
106 6.16 62
107 19.28 193
108 6.52 65
109 14.12 141
110 3.43 34
111 3.49 35
112 1.02 10
115 2.39 24
116 1.31 13
117 5.89 59
118 4.29 43
119 13.91 139
120 5.65 57
121 13.2 132
122 4.08 41
123 5.74 57
124 1.76 18
125 1.81 18
127 2.01 20
128 2.44 24
129 4.53 45
130 2.28 23
131 11 110
132 4.57 46
133 12.21 122
134 4.53 45
135 7.79 78
136 2.42 24
137 3.62 36
138 1.12 11
139 1.23 12
140 2.11 21
141 2.73 27
142 2.59 26
143 9.03 90
144 5 50
145 17.24 172
146 5.47 55
147 12.11 121
148 3.54 35
149 4.58 46
150 1.56 16
151 1.82 18
153 1.37 14
154 1 10
155 3.75 38
156 2.08 21
157 9.99 100
158 5.36 54
159 13.03 130
160 4.48 45
161 7.32 73
162 3.31 33
163 4.79 48
164 1.87 19
165 2.18 22
167 1.5 15
169 4.54 45
170 2.22 22
171 8.15 82
172 5.85 59
173 8.02 80
174 3.14 31
175 4.7 47
176 1.61 16
177 2.29 23
178 1.37 14
179 1.3 13
180 1.2 12
181 4.39 44
182 1.97 20
183 4.39 44
184 2.14 21
185 6.92 69
186 2.56 26
187 5.8 58
188 1.83 18
189 3.5 35
190 1.91 19
191 1.69 17
193 2.5 25
194 3.64 36
195 3.75 38
196 1.28 13
197 5.99 60
198 2.94 29
199 9.8 98
200 3.86 39
201 9.88 99
202 2.68 27
203 3.65 37
204 1.13 11
205 1.2 12
207 1.65 17
209 2.34 23
210 1.23 12
211 10.36 104
212 5.21 52
213 7.44 74
214 3.7 37
215 8.06 81
216 4.03 40
217 5 50
218 2.11 21
219 1.99 20
221 1.04 10
223 1.26 13
225 3.69 37
226 24.71 247
227 14.95 150
228 4.86 49
229 9.91 99
230 3.31 33
231 3.5 35
232 2.99 30
233 4.33 43
234 1.93 19
235 2.4 24
236 1.17 12
237 2.02 20
238 1.18 12
239 2.04 20
240 1.33 13
241 1.68 17
242 1.13 11
243 2.78 28
244 10.98 110
245 6.8 68
246 8.19 82
247 22.56 226
248 6.98 70
249 2.76 28
250 1.12 11
251 2.76 28
252 1.92 19
253 64.75 648
254 14.48 145
255 4.44 44
256 1.44 14
257 1.59 16
258 2.04 20
259 3.39 34
260 4.17 42
261 2.64 26
262 1.56 16
263 1.54 15
265 1.83 18
269 5.23 52
270 2.34 23
271 86.21 862
272 19.57 196
273 3.86 39
274 1.25 13
278 1.08 11
279 1.38 14
281 5.72 57
282 1.85 19
283 1.56 16
285 1.31 13
287 2.93 29
288 1.64 16
289 11.76 118
290 3.16 32
295 2.54 25
297 1.75 18
298 1.56 16
299 6.84 68
300 12.65 127
301 4.07 41
302 1.57 16
310 1.2 12
311 1.63 16
312 2.19 22
313 6.48 65
314 2.1 21
315 1.86 19
316 1.14 11
317 1.04 10
318 1.9 19
321 1.01 10
325 1.37 14
326 1.53 15
327 1.14 11
328 4.74 47
329 3.8 38
330 1.71 17
331 1.86 19
337 1.61 16
338 1.11 11
339 16.59 166
340 4.77 48
341 3.89 39
342 1.67 17
343 29.17 292
345 1.83 18
346 1.16 12
352 1.18 12
353 1.58 16
354 52.95 530
355 16.72 167
356 4.5 45
357 17.34 173
358 4.79 48
359 1.27 13
361 2.12 21
362 1.24 12
370 2.41 24
371 1.65 17
372 99.99 999
373 29.41 294
374 4.99 50
375 1.79 18
388 2.5 25
390 5.45 55
391 1.46 15
406 1.34 13
408 1.09 11
//