MassBank Record: MSBNK-Nihon_Univ-NU000029
ACCESSION: MSBNK-Nihon_Univ-NU000029
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, 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$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isolithocholic 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])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK
BBA0004
CH$LINK: INCHIKEY
YXZVCZUDUJEPPK-ARCWCCGYSA-N
AC$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$SPLASH: splash10-05uv-4943000000-fe94ac4ce27c46ece825
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
53.0 6.7 67
54.1 2.3 23
55.1 51.8 517
56.1 3.4 34
57.1 7.0 70
58.1 2.2 22
59.0 7.9 79
65.1 2.9 29
67.1 41.4 414
68.1 13.9 139
69.1 22.7 227
70.1 3.0 30
71.1 2.7 27
73.1 11.0 110
74.1 6.3 63
77.1 10.1 101
78.1 2.7 27
79.1 38.5 385
80.1 9.3 93
81.1 65.3 652
82.1 13.8 138
83.1 18.8 188
84.1 2.2 22
85.1 9.2 92
87.1 8.8 88
91.1 28.2 282
92.1 7.9 79
93.1 54.4 543
94.1 21.2 212
95.1 60.3 602
96.1 10.4 104
97.1 11.3 113
99.1 4.4 44
101.1 4.5 45
104.1 2.2 22
105.1 34.7 347
106.1 21.5 215
107.1 67.7 676
108.1 58.2 581
109.1 45.7 457
110.1 14.4 144
111.1 10.3 103
115.1 9.9 99
117.1 5.6 56
118.1 4.2 42
119.1 26.9 269
120.1 21.1 211
121.1 45.3 453
122.1 35.5 355
123.1 23.6 236
124.1 35.8 358
125.1 9.3 93
128.1 4.0 40
129.1 3.4 34
131.1 10.2 102
132.1 3.9 39
133.1 29.1 291
134.1 19.4 194
135.1 38.0 380
136.1 15.1 151
137.1 11.6 116
138.1 5.5 55
141.1 4.7 47
142.1 2.2 22
143.1 3.7 37
145.1 26.7 267
146.1 7.4 74
147.1 39.6 396
148.1 31.0 310
149.1 72.0 719
150.1 11.0 110
151.1 4.6 46
154.1 11.1 111
155.1 3.2 32
156.1 2.2 22
157.1 3.3 33
158.1 4.0 40
159.1 15.7 157
160.1 11.8 118
161.1 28.1 281
162.1 16.3 163
163.1 15.1 151
164.1 5.6 56
165.1 22.1 221
166.1 24.4 244
167.1 18.4 184
168.1 2.3 23
171.1 2.3 23
173.1 13.1 131
174.1 6.6 66
175.1 21.3 213
176.1 8.9 89
177.1 9.2 92
178.1 11.2 112
179.1 6.6 66
185.1 2.1 21
187.1 8.4 84
188.1 4.4 44
189.2 8.5 85
190.2 9.2 92
191.1 9.7 97
192.2 2.7 27
199.1 3.2 32
201.2 15.1 151
202.2 4.6 46
203.2 7.9 79
204.2 2.9 29
205.1 2.8 28
206.2 2.3 23
208.1 2.3 23
210.1 2.1 21
213.1 4.0 40
214.1 2.4 24
215.1 100.0 999
216.2 51.1 510
217.2 40.5 405
218.2 12.0 120
219.2 10.1 101
220.2 2.5 25
229.2 6.3 63
230.2 16.5 165
231.2 8.9 89
232.2 4.7 47
233.2 85.7 856
234.2 38.3 383
235.2 7.0 70
248.2 39.2 392
249.2 10.4 104
257.2 12.6 126
258.2 2.9 29
262.2 3.9 39
263.2 3.1 31
264.2 15.1 151
265.2 8.1 81
266.2 2.1 21
273.2 4.0 40
278.2 5.4 54
285.2 2.9 29
289.2 2.7 27
290.2 12.7 127
291.2 4.5 45
299.3 2.7 27
303.2 2.1 21
304.3 2.7 27
315.3 2.5 25
316.3 2.2 22
317.3 4.4 44
318.2 11.2 112
319.2 6.5 65
320.2 8.4 84
321.2 2.2 22
323.2 3.5 35
325.2 7.3 73
330.3 2.7 27
331.3 2.5 25
332.3 5.8 58
333.2 9.9 99
334.3 2.3 23
341.3 13.5 135
342.3 3.8 38
343.3 3.3 33
357.2 47.5 475
358.3 15.0 150
359.2 7.3 73
372.3 88.8 887
373.3 28.2 282
374.3 5.0 50
375.3 29.1 291
376.3 7.9 79
388.3 2.6 26
390.3 77.2 771
391.3 23.0 230
392.3 3.9 39
//
