MassBank Record: MSBNK-Nihon_Univ-NU000065
ACCESSION: MSBNK-Nihon_Univ-NU000065
RECORD_TITLE: 3beta,6alpha,7beta-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$NAME: 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK
BBA0069
CH$LINK: INCHIKEY
ZODJZVRYUQWYON-IFWOPCKJSA-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$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 170-180 C
MS$FOCUSED_ION: BASE_PEAK 55.0
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a5d-8952000000-c4250fbd2710f6879f21
PK$NUM_PEAK: 333
PK$PEAK: m/z int. rel.int.
51.0 100 100
52.0 27 27
53.0 171 171
54.0 50 50
55.0 999 999
56.0 96 96
57.0 264 264
58.0 41 41
59.0 193 193
60.0 39 39
63.0 25 25
64.0 15 15
65.0 92 92
66.0 43 43
67.0 528 528
68.0 182 182
69.0 433 433
70.0 121 121
71.0 107 107
72.0 30 30
73.0 220 220
74.0 154 154
75.0 47 47
76.0 19 19
77.0 319 319
78.0 70 70
79.0 460 460
80.0 107 107
81.0 780 780
82.0 198 198
83.0 326 326
84.0 62 62
85.0 139 139
86.0 28 28
87.0 99 99
88.0 18 18
89.0 33 33
91.0 656 656
92.0 124 124
93.0 582 582
94.0 267 267
95.0 905 905
96.0 147 147
97.0 180 180
98.0 51 51
99.0 87 87
100.0 23 23
101.0 43 43
102.0 25 25
103.0 30 30
104.0 29 29
105.0 343 343
106.0 116 116
107.0 522 522
108.0 213 213
109.0 378 378
110.0 120 120
111.0 122 122
112.0 47 47
113.0 34 34
114.0 19 19
115.0 169 169
116.0 39 39
117.0 94 94
118.0 63 63
119.0 282 282
120.0 117 117
121.0 348 348
122.0 139 139
123.0 268 268
124.0 138 138
125.0 139 139
126.0 54 54
127.0 34 34
128.0 59 59
129.0 72 72
130.0 34 34
131.0 155 155
132.0 87 87
133.0 267 267
134.0 125 125
135.0 282 282
136.0 121 121
137.0 197 197
138.0 103 103
139.0 85 85
140.0 32 32
141.0 117 117
142.0 59 59
143.0 92 92
144.0 55 55
145.0 206 206
146.0 83 83
147.0 228 228
148.0 105 105
149.0 171 171
150.0 105 105
151.0 89 89
152.0 77 77
153.0 55 55
154.0 246 246
155.0 94 94
156.0 61 61
157.0 100 100
158.0 54 54
159.0 180 180
160.0 69 69
161.0 198 198
162.0 92 92
163.0 138 138
164.0 63 63
165.0 47 47
166.0 28 28
167.0 50 50
168.0 103 103
169.0 65 65
170.0 29 29
171.0 94 94
172.0 41 41
173.0 122 122
174.0 69 69
175.0 147 147
176.0 72 72
177.0 109 109
178.0 63 63
179.0 67 67
180.0 56 56
181.0 32 32
182.0 14 14
183.0 88 88
184.0 29 29
185.0 106 106
186.0 40 40
187.0 95 95
188.0 41 41
189.0 91 91
190.0 45 45
191.0 63 63
192.0 63 63
193.0 61 61
194.0 40 40
195.0 55 55
196.0 23 23
197.0 70 70
198.0 33 33
199.0 114 114
200.0 40 40
201.0 176 176
202.0 63 63
203.0 74 74
204.0 34 34
205.0 56 56
206.0 23 23
207.0 45 45
208.0 69 69
209.0 44 44
210.0 63 63
211.0 110 110
212.0 43 43
213.0 87 87
214.0 45 45
215.0 139 139
216.0 58 58
217.0 100 100
218.0 48 48
219.0 94 94
220.0 34 34
221.0 33 33
222.0 19 19
223.0 23 23
224.0 8 8
225.0 33 33
226.0 32 32
227.0 48 48
228.0 28 28
229.0 179 179
230.0 96 96
231.0 138 138
232.0 72 72
233.0 147 147
234.0 50 50
235.0 29 29
236.0 15 15
237.0 18 18
238.0 21 21
239.0 48 48
240.0 33 33
241.0 37 37
242.0 21 21
243.0 70 70
244.0 127 127
245.0 92 92
246.0 44 44
247.0 197 197
248.0 213 213
249.0 113 113
250.0 57 57
251.0 29 29
252.0 16 16
253.0 86 86
254.0 25 25
255.0 34 34
256.0 22 22
257.0 106 106
258.0 91 91
259.0 47 47
260.0 30 30
261.0 75 75
262.0 147 147
263.0 52 52
264.0 26 26
265.0 37 37
266.0 202 202
267.0 47 47
268.0 19 19
269.0 37 37
270.0 29 29
271.0 361 361
272.0 92 92
273.0 34 34
274.0 49 49
275.0 44 44
276.0 113 113
277.0 436 436
278.0 284 284
279.0 71 71
280.0 195 195
281.0 66 66
282.0 14 14
283.0 15 15
284.0 11 11
285.0 18 18
286.0 11 11
287.0 34 34
288.0 45 45
289.0 195 195
290.0 66 66
291.0 26 26
292.0 43 43
293.0 23 23
294.0 22 22
295.0 27 27
296.0 11 11
297.0 19 19
298.0 15 15
299.0 44 44
300.0 25 25
301.0 25 25
302.0 40 40
303.0 33 33
304.0 22 22
305.0 23 23
306.0 14 14
307.0 10 10
308.0 33 33
309.0 12 12
310.0 8 8
311.0 15 15
312.0 29 29
313.0 119 119
314.0 55 55
315.0 44 44
316.0 49 49
317.0 27 27
318.0 14 14
319.0 11 11
321.0 14 14
325.0 12 12
326.0 16 16
327.0 33 33
328.0 34 34
329.0 30 30
330.0 29 29
331.0 155 155
332.0 48 48
333.0 29 29
334.0 10 10
335.0 7 7
336.0 8 8
337.0 41 41
338.0 14 14
339.0 27 27
340.0 12 12
341.0 16 16
342.0 16 16
343.0 29 29
344.0 22 22
345.0 15 15
346.0 19 19
347.0 15 15
348.0 5 5
349.0 12 12
353.0 74 74
354.0 91 91
355.0 119 119
356.0 41 41
357.0 51 51
358.0 38 38
359.0 14 14
360.0 21 21
361.0 14 14
362.0 5 5
368.0 162 162
369.0 56 56
370.0 16 16
371.0 128 128
372.0 71 71
373.0 89 89
374.0 34 34
375.0 19 19
376.0 15 15
384.0 10 10
385.0 8 8
386.0 725 725
387.0 203 203
388.0 40 40
389.0 55 55
390.0 22 22
391.0 25 25
392.0 7 7
402.0 19 19
403.0 7 7
404.0 601 601
405.0 172 172
406.0 27 27
414.0 1 1
420.0 18 18
421.0 6 6
422.0 75 75
423.0 21 21
430.0 6 6
431.0 4 4
432.0 1 1
//
