MassBank Record: MSBNK-Nihon_Univ-NU000041
ACCESSION: MSBNK-Nihon_Univ-NU000041
RECORD_TITLE: 7beta-Hydroxy-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$NAME: 7beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O3
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-11-22(27)28-4)18-9-10-19-23-20(12-14-25(18,19)3)24(2)13-6-5-7-17(24)15-21(23)26/h16-21,23,26H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER
10295383
CH$LINK: LIPIDBANK
BBA0012
CH$LINK: INCHIKEY
SLMFZEZJHJUPDN-VKFOQVEHSA-N
AC$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$SPLASH: splash10-0avj-5952000000-01f8237316d2426a31a7
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
53.0 4.8 48
55.1 44.7 447
56.1 3.1 31
57.1 7.3 73
58.1 2.3 23
59.0 6.1 61
65.1 2.3 23
67.1 32.2 322
68.1 7.8 78
69.1 21.4 214
70.1 6.4 64
71.1 3.8 38
73.1 8.6 86
74.1 6.5 65
77.1 6.4 64
79.1 22.6 226
80.1 7.5 75
81.1 50.4 503
82.1 8.6 86
83.1 18.9 189
84.1 3.6 36
85.1 5.7 57
87.1 6.6 66
91.0 18.1 181
92.0 5.3 53
93.1 31.8 318
94.1 19.3 193
95.1 56.4 563
96.1 13.8 138
97.1 10.4 104
98.1 2.6 26
99.1 3.3 33
101.1 2.5 25
105.1 25.6 256
106.1 15.8 158
107.1 29.2 292
108.1 21.8 218
109.1 36.7 367
110.1 16.1 161
111.1 9.9 99
112.1 2.5 25
113.1 2.7 27
115.1 8.8 88
116.1 2.4 24
117.1 4.1 41
118.1 2.7 27
119.1 23.5 235
120.1 19.5 195
121.1 31.4 314
122.1 14.7 147
123.1 17.2 172
124.1 7.3 73
125.1 11.9 119
129.1 2.6 26
131.1 7.0 70
132.1 4.3 43
133.1 22.4 224
134.1 16.5 165
135.1 28.6 286
136.1 8.8 88
137.1 9.1 91
138.1 37.0 370
139.1 18.7 187
140.1 2.4 24
141.1 6.5 65
142.1 2.0 20
143.1 3.3 33
145.1 10.8 108
146.1 4.4 44
147.1 25.2 252
148.1 22.3 223
149.1 19.4 194
150.1 4.9 49
151.1 3.9 39
152.1 17.0 170
153.1 6.7 67
154.1 11.2 112
155.1 2.9 29
157.1 2.3 23
159.1 9.3 93
160.1 6.1 61
161.1 24.5 245
162.1 17.6 176
163.1 13.6 136
164.1 3.1 31
165.1 10.9 109
166.1 3.1 31
173.1 6.3 63
174.1 2.7 27
175.1 11.6 116
176.1 5.7 57
177.1 4.9 49
178.1 17.0 170
179.1 4.0 40
187.1 6.2 62
188.1 2.8 28
189.2 9.6 96
190.2 2.8 28
191.1 9.9 99
192.1 2.2 22
195.1 4.4 44
197.1 4.7 47
198.1 2.2 22
199.1 4.0 40
201.1 9.3 93
202.2 6.0 60
203.2 11.2 112
204.2 6.1 61
205.1 4.3 43
206.1 2.8 28
208.1 20.7 207
209.1 5.3 53
210.1 2.2 22
213.1 2.9 29
215.2 30.6 306
216.2 22.9 229
217.2 44.0 440
218.2 12.4 124
219.2 3.9 39
220.2 2.8 28
221.1 2.7 27
222.1 2.5 25
229.2 7.1 71
230.2 23.7 237
231.2 10.4 104
232.2 2.5 25
233.2 11.2 112
234.2 21.7 217
235.2 5.0 50
243.2 9.3 93
244.2 4.9 49
247.1 2.9 29
248.2 32.4 324
249.2 20.5 205
250.2 17.3 173
251.2 3.5 35
255.2 2.2 22
256.2 2.8 28
257.2 50.7 506
258.2 11.0 110
261.2 2.5 25
262.2 12.8 128
263.2 5.2 52
264.2 2.7 27
275.2 5.3 53
276.2 12.9 129
277.2 3.7 37
299.2 2.5 25
315.2 2.3 23
323.2 4.0 40
325.2 2.3 23
341.3 10.3 103
342.2 2.8 28
357.2 31.9 319
358.2 9.3 93
359.2 2.8 28
372.3 100.0 999
373.3 30.4 304
374.3 5.2 52
390.3 16.1 161
391.3 4.6 46
//
