MassBank Record: MSBNK-Nihon_Univ-NU000043
ACCESSION: MSBNK-Nihon_Univ-NU000043
RECORD_TITLE: 7beta,12alpha-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$NAME: 7beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER
10295395
CH$LINK: LIPIDBANK
BBA0051
CH$LINK: NIKKAJI
J1.252.262B
CH$LINK: INCHIKEY
XPMSMFOWYBQWHS-UGBWVQFXSA-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: splash10-0ab9-4971000000-ba08d78f9fe2216d3444
PK$NUM_PEAK: 349
PK$PEAK: m/z int. rel.int.
50.0 0.1 1
51.0 0.3 3
52.0 0.2 2
53.0 3.1 31
54.1 1.1 11
55.1 29.5 295
56.1 2.3 23
57.1 4.8 48
58.1 1.6 16
59.0 4.1 41
60.1 0.4 4
61.1 0.1 1
63.1 0.1 1
64.1 0.1 1
65.1 1.3 13
66.1 0.9 9
67.1 19.2 192
68.1 3.9 39
69.1 13.6 136
70.1 1.9 19
71.1 3.5 35
72.1 0.4 4
73.1 5.8 58
74.1 3.9 39
75.1 0.4 4
76.1 0.1 1
77.1 4.0 40
78.1 1.1 11
79.1 13.3 133
80.1 3.7 37
81.1 33.7 337
82.1 4.6 46
83.1 13.7 137
84.1 4.3 43
85.1 3.2 32
86.1 0.4 4
87.1 1.9 19
88.1 0.6 6
89.1 0.2 2
90.1 0.2 2
91.1 11.1 111
92.1 2.9 29
92.6 0.1 1
93.1 20.1 201
93.6 0.1 1
94.1 7.0 70
95.1 32.0 320
96.1 7.2 72
97.1 6.9 69
98.1 1.5 15
99.1 2.7 27
99.6 0.1 1
100.1 0.6 6
101.1 0.8 8
102.1 0.3 3
103.0 0.8 8
104.1 0.9 9
105.1 18.6 186
105.6 0.1 1
106.1 9.1 91
106.6 0.2 2
107.1 20.6 206
107.6 0.2 2
108.1 6.9 69
108.6 0.1 1
109.1 28.7 287
110.1 6.4 64
111.1 5.5 55
112.1 1.1 11
113.1 1.7 17
113.6 0.2 2
114.1 0.6 6
114.6 0.1 1
115.1 8.8 88
115.6 0.1 1
116.1 2.3 23
117.1 4.0 40
118.1 3.1 31
119.1 14.8 148
119.6 0.1 1
120.1 6.0 60
120.6 0.2 2
121.1 21.2 212
121.6 0.2 2
122.1 7.0 70
122.6 0.1 1
123.1 10.1 101
123.6 0.1 1
124.1 2.9 29
124.6 0.1 1
125.1 2.7 27
126.1 0.5 5
127.1 1.2 12
127.6 0.2 2
128.1 1.1 11
128.6 0.1 1
129.1 2.2 22
129.6 0.1 1
130.1 1.3 13
130.6 0.1 1
131.1 8.1 81
131.6 0.1 1
132.1 4.7 47
132.6 0.1 1
133.1 14.7 147
134.1 5.5 55
134.6 0.2 2
135.1 15.5 155
136.1 4.3 43
136.6 0.2 2
137.1 5.0 50
137.6 0.1 1
138.1 2.3 23
139.1 2.6 26
140.1 0.7 7
140.6 0.1 1
141.1 3.7 37
141.6 0.1 1
142.1 1.2 12
143.1 3.3 33
143.6 0.1 1
144.1 2.1 21
145.1 22.7 227
146.1 6.0 60
147.1 19.6 196
148.1 5.1 51
148.6 0.2 2
149.1 14.3 143
150.1 3.4 34
150.6 0.1 1
151.1 2.6 26
152.1 0.9 9
153.1 1.2 12
154.1 24.3 243
155.1 5.0 50
156.1 1.2 12
157.1 3.3 33
157.6 0.1 1
158.1 1.5 15
159.1 22.3 223
160.1 4.5 45
161.1 8.7 87
162.1 2.8 28
163.1 8.1 81
164.1 2.8 28
164.6 0.1 1
165.1 5.5 55
166.1 1.0 10
167.1 1.2 12
168.1 0.9 9
169.1 1.2 12
170.1 0.5 5
171.1 3.2 32
172.1 1.1 11
173.1 9.2 92
174.1 2.2 22
175.1 6.7 67
176.1 2.3 23
177.1 4.0 40
178.1 1.9 19
178.6 0.2 2
179.1 2.8 28
180.1 1.1 11
181.1 1.9 19
182.1 0.4 4
183.1 0.9 9
184.1 0.4 4
185.1 3.5 35
186.1 1.2 12
187.1 5.8 58
188.1 2.2 22
189.2 10.8 108
190.2 2.7 27
191.1 2.9 29
192.1 1.1 11
193.1 1.9 19
194.1 1.9 19
195.1 4.0 40
196.1 1.6 16
197.1 1.4 14
198.1 0.5 5
199.1 4.8 48
200.1 1.6 16
201.2 5.2 52
202.2 2.8 28
203.2 7.1 71
204.2 1.6 16
205.1 1.6 16
206.1 1.1 11
207.1 4.4 44
208.1 15.5 155
209.1 3.5 35
210.1 0.7 7
211.1 1.8 18
212.1 0.7 7
213.1 5.8 58
214.2 2.0 20
215.2 7.0 70
216.2 14.1 141
217.2 6.3 63
218.2 1.5 15
219.2 1.5 15
220.1 1.3 13
221.1 1.9 19
222.2 0.6 6
223.2 0.7 7
224.2 0.3 3
225.2 0.8 8
226.1 0.4 4
227.2 3.9 39
228.2 4.3 43
229.2 7.0 70
230.2 2.2 22
231.2 4.1 41
232.2 1.9 19
233.2 5.5 55
234.2 2.3 23
235.2 1.2 12
236.2 1.0 10
237.2 0.5 5
238.1 0.2 2
239.2 0.9 9
240.2 0.4 4
241.2 4.0 40
242.2 3.8 38
243.2 1.9 19
244.2 0.5 5
245.2 1.4 14
246.2 1.9 19
247.2 2.4 24
248.2 1.0 10
249.2 4.2 42
250.2 1.8 18
251.2 0.7 7
252.2 0.2 2
253.2 1.3 13
254.2 2.9 29
255.1 100.0 999
256.2 33.7 337
257.2 4.7 47
258.2 0.8 8
259.2 1.1 11
260.2 2.2 22
261.2 5.2 52
262.2 1.3 13
263.2 1.4 14
264.2 0.6 6
265.2 0.5 5
266.2 0.1 1
267.2 0.3 3
268.2 0.2 2
269.2 0.5 5
270.2 0.3 3
271.2 2.5 25
272.2 6.5 65
273.2 77.1 770
274.2 20.9 209
275.2 3.3 33
276.2 0.6 6
277.2 0.8 8
278.2 0.4 4
279.2 0.3 3
280.2 0.1 1
281.2 0.7 7
282.2 0.3 3
283.2 4.7 47
284.2 2.1 21
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 0.4 4
292.2 0.8 8
293.2 0.3 3
294.2 0.1 1
295.2 0.5 5
296.2 0.6 6
297.2 2.5 25
298.2 0.7 7
299.2 0.5 5
300.2 0.5 5
301.2 1.3 13
302.2 0.5 5
303.2 0.3 3
304.2 0.1 1
305.2 0.4 4
306.2 0.1 1
309.2 0.3 3
310.2 0.3 3
311.2 0.2 2
312.2 0.2 2
313.2 0.8 8
314.2 0.7 7
315.3 1.5 15
316.3 0.5 5
317.2 1.0 10
318.2 0.3 3
319.2 0.2 2
320.2 0.1 1
321.2 0.3 3
322.2 0.1 1
323.2 1.5 15
324.2 0.4 4
325.2 0.2 2
326.2 0.1 1
327.2 0.8 8
328.2 0.6 6
329.2 0.4 4
330.2 0.2 2
331.3 0.3 3
332.2 0.2 2
333.2 0.1 1
337.3 0.3 3
338.2 0.6 6
339.2 1.1 11
340.2 0.3 3
341.3 1.0 10
342.2 0.4 4
343.3 0.5 5
344.2 0.7 7
345.2 0.8 8
346.3 0.3 3
353.2 0.1 1
354.2 0.1 1
355.2 7.5 75
356.2 2.8 28
357.2 9.7 97
358.2 2.9 29
359.2 3.3 33
360.2 1.0 10
361.3 0.2 2
368.3 0.3 3
369.3 0.6 6
370.2 31.0 310
371.3 9.1 91
372.3 1.7 17
373.3 1.5 15
374.3 0.5 5
375.2 0.1 1
384.2 0.2 2
386.3 0.7 7
387.3 0.3 3
388.3 2.9 29
389.3 0.9 9
390.3 0.2 2
404.2 0.2 2
406.3 0.2 2
//
