MassBank Record: MSBNK-Nihon_Univ-NU000037
ACCESSION: MSBNK-Nihon_Univ-NU000037
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.19, 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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isochenodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-/m1/s1
CH$LINK: LIPIDBANK
BBA0034
CH$LINK: NIKKAJI
J21.485J
CH$LINK: INCHIKEY
GRQROVWZGGDYSW-AMRVJQGXSA-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: splash10-0abi-4952000000-72bbab32a521020dbfdb
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
53.0 6.8 68
55.1 55.7 556
56.1 3.7 37
57.1 9.8 98
58.1 3.2 32
59.0 8.9 89
65.1 3.0 30
67.1 38.3 383
68.1 9.3 93
69.1 22.2 222
70.1 5.9 59
71.1 4.5 45
73.1 12.7 127
74.1 6.9 69
77.1 10.4 104
78.1 2.8 28
79.1 35.5 355
80.1 8.4 84
81.1 56.4 563
82.1 9.9 99
83.1 21.4 214
84.1 4.3 43
85.1 12.7 127
87.1 6.5 65
91.1 29.7 297
92.1 7.7 77
93.1 55.2 551
94.1 27.0 270
95.1 55.5 554
96.1 10.3 103
97.1 11.2 112
98.1 3.0 30
99.1 5.8 58
101.1 3.1 31
103.1 2.4 24
104.1 2.4 24
105.1 38.2 382
106.1 16.9 169
107.1 53.0 529
108.1 42.6 426
109.1 53.9 538
110.1 15.3 153
111.1 12.6 126
112.1 3.0 30
114.1 2.9 29
115.1 13.7 137
116.1 2.9 29
117.1 9.4 94
118.1 10.9 109
119.1 40.6 406
120.1 42.4 424
121.1 48.4 484
122.1 35.7 357
123.1 23.7 237
124.1 13.4 134
125.1 8.9 89
126.1 2.8 28
127.1 3.4 34
128.1 2.6 26
129.1 6.0 60
130.1 3.0 30
131.1 22.0 220
132.1 14.0 140
133.1 37.9 379
134.1 22.4 224
135.1 31.7 317
136.1 10.9 109
137.1 15.5 155
138.1 19.5 195
139.1 11.6 116
140.1 7.8 78
141.1 14.7 147
142.1 3.8 38
143.1 11.7 117
144.1 5.1 51
145.1 28.1 281
146.1 16.3 163
147.1 44.3 443
148.1 20.4 204
149.1 14.9 149
150.1 6.9 69
151.1 6.5 65
152.1 11.5 115
153.1 6.7 67
154.1 11.8 118
155.1 12.7 127
156.1 7.9 79
157.1 14.1 141
158.1 8.1 81
159.1 25.1 251
160.1 13.2 132
161.1 28.4 284
162.1 13.1 131
163.1 11.8 118
164.1 5.4 54
165.1 3.9 39
169.1 3.7 37
171.1 10.7 107
172.1 5.3 53
173.1 16.8 168
174.1 7.5 75
175.1 12.9 129
176.1 7.4 74
177.1 7.6 76
178.1 5.1 51
179.1 3.0 30
181.1 4.1 41
183.1 2.5 25
185.1 9.8 98
186.1 5.0 50
187.1 11.0 110
188.2 4.3 43
189.2 9.3 93
190.1 3.2 32
191.1 3.2 32
192.1 2.5 25
194.1 7.9 79
195.1 4.2 42
197.1 4.8 48
198.1 2.3 23
199.1 13.3 133
200.1 6.2 62
201.2 15.0 150
202.2 5.1 51
203.2 6.1 61
205.1 2.9 29
207.1 7.1 71
208.1 8.8 88
209.1 4.7 47
211.1 5.6 56
212.1 2.7 27
213.2 47.7 477
214.2 11.4 114
215.2 16.8 168
216.2 8.3 83
217.1 14.1 141
218.2 5.4 54
219.2 4.7 47
220.2 2.8 28
221.2 3.4 34
222.2 2.2 22
227.2 6.4 64
228.2 27.9 279
229.2 19.6 196
230.2 5.7 57
231.2 22.6 226
232.2 7.0 70
233.2 10.3 103
234.2 5.0 50
235.2 3.1 31
236.2 2.5 25
241.2 3.1 31
243.2 2.9 29
244.2 2.4 24
245.2 4.0 40
246.2 41.2 412
247.2 14.2 142
248.2 9.5 95
249.2 24.5 245
250.2 22.2 222
251.2 5.4 54
253.2 3.2 32
255.2 25.0 250
256.2 5.9 59
257.2 3.5 35
261.2 3.3 33
262.2 15.8 158
263.2 7.4 74
264.2 27.1 271
265.2 6.7 67
271.2 10.0 100
272.2 5.2 52
273.2 94.1 940
274.2 23.2 232
275.2 6.3 63
276.2 8.5 85
277.2 3.2 32
288.2 3.0 30
289.2 2.9 29
290.2 2.3 23
292.2 9.9 99
293.2 2.6 26
294.2 5.8 58
295.2 2.0 20
297.2 2.2 22
304.2 2.3 23
313.2 2.6 26
314.2 2.1 21
315.2 4.7 47
316.2 8.9 89
317.3 3.5 35
318.2 4.0 40
323.2 3.4 34
328.2 2.6 26
329.3 3.9 39
330.3 3.4 34
331.3 4.1 41
333.3 3.6 36
339.3 7.5 75
340.3 2.2 22
341.2 2.3 23
353.2 2.1 21
355.2 25.6 256
356.2 9.6 96
357.2 13.6 136
358.2 3.6 36
370.3 46.0 460
371.3 14.8 148
372.3 4.1 41
373.3 31.3 313
374.3 9.0 90
386.3 5.7 57
387.3 2.4 24
388.3 100.0 999
389.3 31.0 310
390.3 5.5 55
404.2 5.0 50
406.3 7.3 73
407.3 2.1 21
//
system version 2.2.8-SNAPSHOT