MassBank Record: MSBNK-Nihon_Univ-NU000192
ACCESSION: MSBNK-Nihon_Univ-NU000192
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Cholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: [C@@]([C@]3(C)4)([H])(C[C@H](O)CC4)C[C@H]([C@]([C@]3([H])2)([C@]([C@]1(C)[C@@H](O)C2)([H])CC[C@]1([H])[C@H](C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS
81-25-4
CH$LINK: COMPTOX
DTXSID6040660
CH$LINK: INCHIKEY
BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: KEGG
C00695
CH$LINK: LIPIDBANK
BBA0084
CH$LINK: PUBCHEM
CID:221493
AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-07bb-9210200000-91758926bda67bc42491
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
40.02 11835 9
41.00 5576 4
42.00 8221 6
43.01 36134 27
45.00 1334736 999
45.16 3147 2
45.19 2028 2
45.42 13180 10
45.99 109703 82
47.00 7880 6
51.02 7450 6
57.98 9540 7
59.01 234134 175
60.02 5295 4
60.99 122749 92
61.99 1031768 772
62.14 2081 2
62.19 952 1
62.21 1275 1
62.54 4290 3
62.99 6697 5
63.05 3581 3
63.99 7070 5
64.97 3445 3
69.00 995622 745
69.15 2087 2
70.00 12855 10
71.01 4211 3
73.02 14378 11
75.01 10669 8
76.97 66812 50
77.97 3130 2
78.97 31785 24
79.96 5822 4
80.92 3444 3
80.98 3994 3
83.05 4603 3
84.99 212676 159
85.99 3194 2
87.04 8563 6
89.02 66219 50
90.03 2567 2
90.98 10973 8
92.93 9282 7
93.03 29190 22
94.98 66610 50
95.97 8026 6
96.96 499906 374
97.15 2504 2
97.97 8817 7
98.96 41882 31
100.98 7821 6
101.06 5053 4
102.97 19995 15
104.95 2963 2
105.02 2975 2
107.02 7281 5
109.00 97699 73
110.00 6835 5
110.99 70015 52
111.99 4228 3
112.99 137451 103
113.99 3695 3
115.08 10692 8
116.90 3418 3
117.03 4300 3
118.94 42616 32
119.95 3927 3
121.03 7124 5
123.01 22262 17
123.90 33956 25
125.90 25258 19
127.01 8517 6
127.90 5314 4
128.04 3741 3
129.01 12071 9
130.99 27843 21
132.87 152627 114
134.87 163510 122
136.86 58696 44
138.86 6164 5
138.96 6174 5
139.90 10031 8
141.02 16880 13
141.90 7445 6
143.11 18183 14
143.90 2604 2
145.05 8992 7
146.98 12662 9
148.11 2353 2
148.91 1840 1
148.99 5201 4
150.97 29090 22
152.97 6310 5
154.96 36334 27
155.88 15950 12
156.94 13740 10
157.13 18932 14
157.87 13173 10
158.97 4838 4
159.89 5529 4
160.93 8988 7
161.07 5786 4
161.90 3371 3
162.90 11207 8
164.90 1927 1
164.96 6938 5
167.02 6061 5
168.98 14923 11
170.97 7987 6
171.14 9398 7
172.96 16174 12
174.96 12721 10
176.92 8217 6
177.09 2968 2
178.97 15205 11
180.99 14067 11
183.00 8081 6
185.00 3150 2
185.12 6999 5
186.98 15212 11
188.98 6348 5
192.98 5495 4
194.99 5904 4
196.94 7629 6
199.17 7487 6
200.98 7025 5
201.11 2774 2
202.99 3830 3
204.99 3230 2
205.16 11479 9
208.96 6890 5
210.91 6090 5
212.08 102160 76
212.89 7548 6
213.08 17314 13
214.08 6478 5
214.84 2734 2
214.94 11024 8
216.95 4693 4
218.99 4804 4
219.18 7194 5
220.97 3778 3
221.80 24596 18
223.80 38908 29
225.80 21266 16
226.19 3621 3
227.20 14829 11
227.80 5761 4
228.21 3273 2
228.84 3915 3
228.97 4843 4
230.83 5544 4
230.99 16613 12
232.83 1954 1
232.93 6730 5
233.16 4098 3
234.93 5460 4
236.92 9624 7
238.92 4010 3
240.97 4047 3
241.22 9477 7
242.18 12964 10
243.18 3022 2
244.81 4250 3
246.81 4371 3
248.97 6078 5
250.15 5726 4
250.94 3561 3
253.22 8656 6
254.95 5164 4
255.24 57033 43
256.24 10526 8
260.88 10127 8
265.16 13497 10
268.97 3793 3
269.25 7386 6
274.91 3710 3
280.99 25533 19
283.27 49987 37
284.27 10418 8
292.92 5645 4
293.18 5435 4
294.97 4452 3
308.99 3262 2
309.18 6989 5
310.74 2546 2
311.18 4931 4
312.74 5314 4
314.74 3915 3
314.90 5126 4
325.19 3981 3
330.99 14300 11
336.34 5941 4
380.98 13526 10
391.29 3403 3
407.29 728310 545
408.29 204537 153
409.29 32485 24
410.30 3741 3
429.27 20699 15
430.27 4595 3
430.98 9151 7
439.31 10686 8
440.32 2953 2
443.26 23666 18
444.27 6128 5
445.26 9069 7
449.28 9987 7
450.29 3242 2
453.30 3303 2
465.24 13949 10
466.25 3538 3
467.25 5716 4
471.26 3658 3
475.27 16981 13
476.28 5032 4
480.98 7069 5
489.29 5672 4
497.27 3882 3
503.28 15171 11
504.28 4368 3
505.28 3314 2
507.24 4994 4
527.25 10550 8
528.25 3266 2
530.98 5802 4
543.27 3726 3
549.22 14036 11
550.23 4355 3
580.98 3960 3
630.97 2697 2
815.58 28499 21
816.58 16147 12
817.59 5089 4
837.57 9408 7
838.57 5155 4
//