MassBank Record: MSBNK-Nihon_Univ-NU000044
ACCESSION: MSBNK-Nihon_Univ-NU000044
RECORD_TITLE: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.25, 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., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected
CH$NAME: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER
10295396
CH$LINK: LIPIDBANK
BBA0050
CH$LINK: NIKKAJI
J1.252.263K
CH$LINK: INCHIKEY
XPMSMFOWYBQWHS-KKXJSBRXSA-N
AC$INSTRUMENT: JEOL GCmate
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-5983000000-b2e95de7912f567158df
PK$NUM_PEAK: 332
PK$PEAK: m/z int. rel.int.
51.0 0.2 2
52.0 0.1 1
53.0 2.4 24
54.1 0.9 9
55.1 22.4 224
56.1 1.8 18
57.1 3.5 35
58.1 1.7 17
59.0 3.2 32
60.1 0.4 4
61.1 0.1 1
65.1 1.1 11
66.1 0.7 7
67.1 15.3 153
68.1 2.8 28
69.1 10.5 105
70.1 1.5 15
71.1 2.7 27
72.1 0.4 4
73.1 4.6 46
74.1 2.8 28
75.1 0.3 3
77.1 3.3 33
78.1 0.9 9
79.1 10.5 105
80.1 2.9 29
81.1 24.6 246
82.1 3.3 33
83.1 10.4 104
84.1 3.2 32
85.1 2.4 24
86.1 0.4 4
87.1 1.5 15
88.1 0.4 4
89.1 0.2 2
90.0 0.1 1
91.1 8.9 89
92.1 2.3 23
92.6 0.1 1
93.1 14.6 146
94.1 5.6 56
95.1 24.2 242
96.1 6.1 61
97.1 5.5 55
98.1 1.2 12
99.1 2.2 22
99.6 0.1 1
100.1 0.5 5
101.1 0.8 8
102.1 0.3 3
103.0 0.6 6
104.1 0.7 7
105.1 12.7 127
106.1 4.4 44
106.6 0.3 3
107.1 15.5 155
107.6 0.1 1
108.1 7.1 71
108.6 0.1 1
109.1 23.7 237
110.1 4.8 48
111.1 4.2 42
112.1 0.9 9
113.1 1.3 13
113.6 0.2 2
114.1 0.5 5
114.6 0.1 1
115.1 6.0 60
116.1 1.7 17
117.1 3.2 32
118.1 3.1 31
119.1 11.0 110
119.6 0.1 1
120.1 5.2 52
120.6 0.2 2
121.1 22.3 223
122.1 6.4 64
123.1 8.4 84
124.1 2.6 26
125.1 2.5 25
126.1 0.5 5
127.1 1.0 10
127.6 0.2 2
128.1 1.0 10
129.1 1.9 19
130.1 1.1 11
130.6 0.1 1
131.1 6.1 61
132.1 3.6 36
133.1 10.2 102
134.1 3.7 37
134.6 0.2 2
135.1 11.4 114
136.1 4.8 48
136.6 0.1 1
137.1 5.0 50
138.1 1.9 19
139.1 2.9 29
140.1 0.6 6
141.1 2.9 29
142.1 0.9 9
143.1 2.7 27
144.1 1.6 16
145.1 11.9 119
146.1 3.5 35
147.1 13.7 137
148.1 3.8 38
148.6 0.1 1
149.1 8.0 80
150.1 2.8 28
150.6 0.2 2
151.1 2.2 22
152.1 0.8 8
153.1 1.4 14
154.1 8.1 81
155.1 2.6 26
156.1 0.7 7
157.1 2.9 29
158.1 1.2 12
159.1 12.3 123
160.1 3.0 30
161.1 6.5 65
162.1 2.0 20
163.1 5.2 52
164.1 1.8 18
165.1 3.1 31
166.1 0.7 7
167.1 0.7 7
168.1 5.3 53
169.1 1.6 16
170.1 0.5 5
171.1 3.3 33
171.6 0.2 2
172.1 1.0 10
173.1 5.4 54
174.1 1.4 14
175.1 4.7 47
176.1 1.4 14
177.1 2.7 27
178.1 1.2 12
179.1 1.5 15
180.1 0.4 4
181.1 0.7 7
182.1 0.3 3
183.1 0.8 8
184.1 0.4 4
185.1 2.7 27
186.1 0.9 9
187.1 4.6 46
188.1 1.4 14
189.2 3.3 33
190.2 1.0 10
191.1 1.9 19
192.2 0.7 7
193.1 1.7 17
194.2 1.7 17
195.1 4.3 43
196.1 1.0 10
197.1 1.0 10
198.1 0.4 4
199.1 3.6 36
200.2 1.2 12
201.2 4.8 48
202.2 2.7 27
203.2 9.2 92
204.2 2.0 20
205.2 1.9 19
206.1 0.6 6
207.1 1.6 16
208.1 1.9 19
209.2 1.2 12
210.1 0.4 4
211.1 1.1 11
212.2 0.4 4
213.2 5.1 51
214.2 1.9 19
215.2 5.8 58
216.2 5.4 54
217.2 6.4 64
218.2 2.1 21
219.2 1.7 17
220.2 0.8 8
221.1 0.8 8
222.2 0.5 5
223.2 0.6 6
224.1 0.3 3
225.2 0.8 8
226.1 0.3 3
227.2 2.5 25
228.2 5.1 51
229.2 9.0 90
230.2 3.6 36
231.2 11.3 113
232.2 3.1 31
233.2 2.9 29
234.2 2.3 23
235.2 1.2 12
236.2 0.5 5
237.2 0.6 6
238.2 0.2 2
239.2 0.7 7
240.2 0.3 3
241.2 2.0 20
242.2 2.0 20
243.2 1.8 18
244.2 0.6 6
245.2 1.5 15
246.2 2.3 23
247.2 2.6 26
248.2 1.0 10
249.2 6.7 67
250.2 2.6 26
251.2 1.2 12
252.2 0.3 3
253.2 1.2 12
254.2 3.1 31
255.2 100.0 999
256.2 37.8 378
257.2 5.3 53
258.2 0.8 8
259.2 1.2 12
260.2 2.4 24
261.2 4.0 40
262.2 1.0 10
263.2 3.2 32
264.2 1.1 11
265.2 0.6 6
266.2 0.2 2
267.2 0.3 3
268.2 0.2 2
269.2 0.4 4
270.2 0.3 3
271.2 2.6 26
272.2 2.0 20
273.2 31.3 313
274.2 8.3 83
275.2 1.6 16
276.2 0.4 4
277.2 0.8 8
278.2 0.7 7
279.2 0.5 5
280.2 0.2 2
281.2 0.6 6
282.2 0.3 3
283.2 6.0 60
284.2 1.7 17
285.2 0.7 7
286.2 0.3 3
287.2 0.4 4
288.2 0.2 2
289.2 0.3 3
290.2 0.2 2
291.2 0.8 8
292.2 1.2 12
293.2 0.4 4
294.2 0.1 1
295.2 0.5 5
296.2 0.4 4
297.2 1.8 18
298.3 0.5 5
299.2 0.5 5
300.2 0.4 4
301.3 0.8 8
302.2 0.3 3
303.2 0.4 4
304.2 0.1 1
305.2 0.3 3
306.2 0.1 1
309.3 0.4 4
310.2 0.5 5
311.3 0.3 3
312.3 0.1 1
313.3 0.8 8
314.2 0.7 7
315.3 3.2 32
316.3 0.9 9
317.2 0.8 8
318.2 0.3 3
319.2 0.2 2
320.2 0.1 1
321.2 0.2 2
323.2 1.2 12
324.2 0.3 3
325.2 0.2 2
327.3 0.9 9
328.3 1.0 10
329.3 0.6 6
330.3 0.2 2
331.3 0.3 3
332.2 0.1 1
333.3 0.3 3
337.2 0.3 3
338.3 0.4 4
339.3 0.7 7
340.3 0.2 2
341.3 1.9 19
342.3 0.6 6
343.3 0.9 9
344.3 1.4 14
345.3 1.3 13
346.3 0.4 4
351.2 0.1 1
353.2 0.1 1
354.3 0.2 2
355.3 8.0 80
356.2 3.4 34
357.3 10.1 101
358.3 2.9 29
359.3 16.5 165
360.3 4.6 46
361.3 0.9 9
362.3 0.2 2
366.3 0.1 1
368.3 0.3 3
369.3 0.6 6
370.3 31.4 314
371.3 9.1 91
372.3 1.7 17
373.3 2.5 25
374.3 0.8 8
375.3 0.3 3
376.3 0.1 1
384.2 0.2 2
386.3 1.2 12
387.3 0.4 4
388.3 8.7 87
389.3 2.5 25
390.3 0.4 4
391.3 0.2 2
404.2 0.2 2
405.2 0.1 1
406.3 0.3 3
//
