MassBank Record: MSBNK-Nihon_Univ-NU000064
ACCESSION: MSBNK-Nihon_Univ-NU000064
RECORD_TITLE: 3beta,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.12.03, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Momose, T., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
CH$NAME: 3beta,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O5
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1
CH$LINK: LIPIDBANK
BBA0068
CH$LINK: INCHIKEY
ZODJZVRYUQWYON-MJCINFFDSA-N
AC$INSTRUMENT: JEOL JMS-01SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 75 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
MS$FOCUSED_ION: BASE_PEAK 47.0
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05mn-8952000000-b074f01c105228ff96be
PK$NUM_PEAK: 340
PK$PEAK: m/z int. rel.int.
51.0 88 88
52.0 37 37
53.0 168 168
54.0 70 70
55.0 999 999
56.0 232 232
57.0 645 645
58.0 172 172
59.0 361 361
60.0 93 93
61.0 24 24
63.0 52 52
65.0 156 156
66.0 59 59
67.0 447 447
68.0 180 180
69.0 467 467
70.0 212 212
71.0 294 294
72.0 46 46
73.0 250 250
74.0 153 153
75.0 146 146
76.0 72 72
77.0 287 287
78.0 82 82
79.0 413 413
80.0 90 90
81.0 638 638
82.0 181 181
83.0 387 387
84.0 114 114
85.0 165 165
86.0 35 35
87.0 105 105
88.0 32 32
89.0 84 84
90.0 8 8
91.0 912 912
92.0 180 180
93.0 474 474
94.0 236 236
95.0 663 663
96.0 154 154
97.0 212 212
98.0 90 90
99.0 98 98
100.0 31 31
101.0 156 156
102.0 37 37
103.0 53 53
104.0 85 85
105.0 363 363
106.0 174 174
107.0 395 395
108.0 233 233
109.0 337 337
110.0 136 136
111.0 136 136
112.0 107 107
113.0 128 128
114.0 29 29
115.0 149 149
116.0 43 43
117.0 104 104
118.0 88 88
119.0 290 290
120.0 134 134
121.0 294 294
122.0 153 153
123.0 252 252
124.0 133 133
125.0 146 146
126.0 46 46
127.0 52 52
128.0 63 63
129.0 99 99
130.0 38 38
131.0 180 180
132.0 210 210
133.0 270 270
134.0 122 122
135.0 255 255
136.0 140 140
137.0 221 221
138.0 104 104
139.0 90 90
140.0 32 32
141.0 107 107
142.0 56 56
143.0 102 102
144.0 56 56
145.0 180 180
146.0 87 87
147.0 204 204
148.0 93 93
149.0 993 993
150.0 151 151
151.0 105 105
152.0 49 49
153.0 50 50
154.0 81 81
155.0 105 105
156.0 47 47
157.0 95 95
158.0 64 64
159.0 180 180
160.0 61 61
161.0 171 171
162.0 140 140
163.0 139 139
164.0 43 43
165.0 66 66
166.0 31 31
167.0 206 206
168.0 113 113
169.0 96 96
170.0 35 35
171.0 88 88
172.0 61 61
173.0 140 140
174.0 85 85
175.0 146 146
176.0 93 93
177.0 87 87
178.0 215 215
179.0 72 72
180.0 64 64
181.0 46 46
182.0 24 24
183.0 47 47
184.0 27 27
185.0 70 70
186.0 52 52
187.0 110 110
188.0 37 37
189.0 75 75
190.0 38 38
191.0 95 95
192.0 67 67
193.0 52 52
194.0 82 82
195.0 72 72
196.0 53 53
197.0 72 72
198.0 40 40
199.0 116 116
200.0 43 43
201.0 92 92
202.0 43 43
203.0 55 55
204.0 35 35
205.0 73 73
206.0 37 37
207.0 47 47
208.0 53 53
209.0 49 49
210.0 72 72
211.0 136 136
212.0 52 52
213.0 85 85
214.0 35 35
215.0 113 113
216.0 55 55
217.0 108 108
218.0 41 41
219.0 67 67
220.0 40 40
221.0 50 50
222.0 24 24
223.0 67 67
224.0 21 21
225.0 37 37
226.0 41 41
227.0 53 53
228.0 31 31
229.0 180 180
230.0 79 79
231.0 110 110
232.0 66 66
233.0 255 255
234.0 75 75
235.0 32 32
236.0 18 18
237.0 18 18
238.0 18 18
239.0 49 49
240.0 66 66
241.0 37 37
242.0 29 29
243.0 72 72
244.0 177 177
245.0 140 140
246.0 59 59
247.0 229 229
248.0 119 119
249.0 88 88
250.0 64 64
251.0 38 38
252.0 21 21
253.0 75 75
254.0 26 26
255.0 52 52
256.0 27 27
257.0 75 75
258.0 55 55
259.0 35 35
260.0 32 32
261.0 93 93
262.0 122 122
263.0 92 92
264.0 49 49
265.0 84 84
266.0 34 34
267.0 26 26
268.0 47 47
269.0 69 69
270.0 47 47
271.0 422 422
272.0 110 110
273.0 56 56
274.0 52 52
275.0 44 44
276.0 35 35
277.0 35 35
278.0 53 53
279.0 151 151
280.0 200 200
281.0 72 72
282.0 27 27
283.0 26 26
284.0 17 17
285.0 27 27
286.0 21 21
287.0 56 56
288.0 46 46
289.0 342 342
290.0 85 85
291.0 26 26
292.0 56 56
293.0 26 26
294.0 24 24
295.0 23 23
296.0 15 15
297.0 15 15
298.0 43 43
299.0 40 40
300.0 27 27
301.0 26 26
302.0 37 37
303.0 41 41
304.0 41 41
305.0 52 52
306.0 18 18
307.0 12 12
308.0 14 14
309.0 3 3
310.0 29 29
311.0 23 23
312.0 15 15
313.0 107 107
314.0 58 58
315.0 56 56
316.0 40 40
317.0 24 24
318.0 21 21
319.0 15 15
321.0 14 14
322.0 3 3
325.0 9 9
326.0 11 11
327.0 27 27
328.0 105 105
329.0 64 64
330.0 35 35
331.0 166 166
332.0 52 52
333.0 104 104
334.0 24 24
335.0 20 20
336.0 9 9
337.0 24 24
338.0 23 23
339.0 26 26
340.0 21 21
341.0 18 18
342.0 18 18
343.0 32 32
344.0 29 29
345.0 12 12
346.0 47 47
347.0 32 32
348.0 17 17
349.0 12 12
352.0 3 3
353.0 69 69
354.0 49 49
355.0 81 81
356.0 47 47
357.0 47 47
358.0 27 27
359.0 9 9
360.0 11 11
361.0 6 6
364.0 24 24
365.0 17 17
368.0 84 84
369.0 41 41
370.0 8 8
371.0 107 107
372.0 40 40
373.0 23 23
374.0 56 56
375.0 34 34
376.0 18 18
384.0 32 32
385.0 15 15
386.0 566 566
387.0 67 67
388.0 127 127
389.0 18 18
390.0 41 41
391.0 5 5
400.0 5 5
402.0 63 63
403.0 31 31
404.0 339 339
405.0 108 108
406.0 23 23
407.0 5 5
418.0 20 20
419.0 5 5
420.0 52 52
421.0 9 9
422.0 69 69
423.0 17 17
428.0 3 3
430.0 6 6
432.0 3 3
446.0 13 13
//
