MassBank Record: MSBNK-BGC_Munich-RP006203
ACCESSION: MSBNK-BGC_Munich-RP006203
RECORD_TITLE: Tauroursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 62
CH$NAME: Tauroursodeoxycholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H45NO6S
CH$EXACT_MASS: 499.2968
CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
CH$LINK: CAS
14605-22-2
CH$LINK: CHEBI
80774
CH$LINK: KEGG
C16868
CH$LINK: LIPIDMAPS
LMST05040015
CH$LINK: PUBCHEM
CID:9848818
CH$LINK: INCHIKEY
BHTRKEVKTKCXOH-LBSADWJPSA-N
CH$LINK: CHEMSPIDER
8024531
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.883 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 500.304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-11y0-1793000000-6940ae90dd676e0cd8c8
PK$NUM_PEAK: 645
PK$PEAK: m/z int. rel.int.
48.175 44 7
52.0156 36 6
54.1402 44 7
57.3391 56 9
59.0496 68 11
59.9995 56 9
62.1176 60 10
65.0389 50 8
67.9721 40 6
68.3435 86 15
69.0326 88 15
69.0694 350 61
71.0478 38 6
71.1675 62 10
72.9854 50 8
73.1046 56 9
74.0024 38 6
74.0472 42 7
74.3184 78 13
75.0916 46 8
77.0383 120 20
77.229 80 13
78.0189 78 13
78.1399 60 10
81.0693 2120 370
82.0317 38 6
83.04 52 9
83.048 54 9
83.085 848 148
83.1698 58 10
84.0838 92 16
85.0643 996 174
86.0512 40 6
86.0935 50 8
87.0784 50 8
87.1737 36 6
87.2689 88 15
88.2037 50 8
90.1858 40 6
92.1407 40 6
92.1764 38 6
92.3281 46 8
93.008 80 13
93.0578 50 8
93.0692 702 122
93.1299 50 8
94.0259 70 12
94.0567 48 8
95.3542 98 17
96.0687 62 10
96.0886 238 41
96.1495 60 10
97.0647 74 12
97.1005 216 37
98.0713 46 8
99.1377 40 6
99.183 68 11
99.2921 42 7
100.0148 36 6
101.0371 50 8
102.0393 46 8
102.3121 58 10
104.0491 92 16
105.0698 256 44
106.0739 36 6
106.1634 36 6
106.2174 48 8
107.0393 112 19
107.0558 60 10
107.0855 826 144
108.0113 84 14
108.0845 112 19
109.0672 134 23
109.1016 562 98
109.1572 52 9
109.2519 78 13
110.1517 80 13
111.1171 62 10
111.2327 56 9
112.2969 68 11
114.0758 62 10
114.2818 60 10
116.0437 44 7
117.0699 78 13
117.1355 36 6
117.1689 72 12
117.1753 56 9
118.0695 48 8
118.1231 38 6
119.0083 40 6
119.0848 316 55
119.1312 62 10
119.1721 38 6
119.2081 50 8
119.9699 54 9
120.1059 38 6
120.1536 44 7
121.1007 530 92
121.9788 46 8
122.0254 44 7
122.1025 122 21
122.1677 114 19
123.0566 46 8
123.0801 162 28
123.0874 82 14
123.1457 40 6
123.2232 44 7
123.3494 64 11
124.0051 44 7
124.3251 48 8
125.0977 50 8
125.2333 36 6
126.0209 2686 469
127.0197 180 31
127.0371 64 11
127.2488 36 6
128.0155 126 22
128.0382 88 15
128.0667 44 7
128.1417 98 17
129.033 54 9
129.0809 60 10
130.0148 88 15
132.1817 54 9
133.0257 94 16
133.0893 46 8
133.1013 290 50
133.1646 56 9
133.2537 84 14
133.9664 40 6
134.1006 72 12
134.1409 50 8
134.9771 42 7
135.0221 36 6
135.1159 326 56
135.2101 76 13
135.2792 38 6
136.1171 90 15
136.2407 58 10
137.0973 126 22
137.1746 42 7
137.9845 46 8
138.0561 58 10
138.2586 44 7
138.3001 82 14
139.1591 44 7
139.1735 102 17
140.1292 48 8
140.2044 36 6
140.2945 50 8
140.3362 60 10
140.352 42 7
141.0338 64 11
141.0685 46 8
141.0797 42 7
141.1282 46 8
142.0809 70 12
142.2036 40 6
142.2386 60 10
143.0837 56 9
143.2436 52 9
144.0036 42 7
144.1881 84 14
144.9772 72 12
145.0136 54 9
145.1006 432 75
145.9764 52 9
146.1036 134 23
147.0617 88 15
147.1169 888 155
148.0283 46 8
148.0776 58 10
148.12 166 29
149.0131 70 12
149.0231 60 10
149.0464 118 20
149.0951 146 25
149.1324 1026 179
150.135 144 25
150.1657 40 6
151.1105 60 10
151.2065 90 15
151.9553 42 7
151.964 44 7
152.0655 82 14
152.1147 54 9
152.2956 38 6
152.9637 44 7
153.0719 42 7
153.1574 36 6
153.1863 36 6
153.2055 48 8
154.0257 60 10
154.1562 62 10
154.1961 62 10
154.2146 40 6
154.9824 98 17
155.0863 88 15
155.1219 48 8
155.9668 100 17
156.0905 60 10
156.1955 40 6
157.1961 44 7
157.2613 50 8
157.2885 52 9
158.1042 62 10
158.2347 54 9
159.085 84 14
159.1165 1508 263
159.1375 134 23
160.1002 76 13
160.122 58 10
161.0937 156 27
161.1322 1858 324
162.0495 48 8
162.0819 36 6
162.0997 68 11
162.135 188 32
162.1899 82 14
163.0136 60 10
163.0544 70 12
163.1106 938 163
163.1477 578 100
163.9732 54 9
164.1154 134 23
164.1518 54 9
165.0224 64 11
165.0648 66 11
165.1256 186 32
165.1566 74 12
165.1644 74 12
165.2057 58 10
166.0495 40 6
167.0742 98 17
167.1292 48 8
167.2754 96 16
167.9524 62 10
167.9812 44 7
168.2357 36 6
168.325 64 11
169.1002 262 45
171.0454 44 7
171.1157 218 38
171.162 122 21
171.1875 74 12
171.96 52 9
172.0569 56 9
172.116 68 11
172.1451 102 17
172.2472 36 6
172.9615 38 6
173.1333 636 111
173.1872 76 13
174.0892 48 8
174.133 60 10
174.1916 36 6
175.1118 544 95
175.1473 1874 327
175.9963 36 6
176.0512 48 8
176.1154 56 9
176.1496 142 24
176.2711 92 16
176.3195 36 6
177.0775 86 15
177.1265 1624 283
177.1627 126 22
178.0789 36 6
178.1308 126 22
179.1318 50 8
179.1897 50 8
179.9775 50 8
180.0314 96 16
180.048 46 8
180.1342 72 12
180.9895 42 7
181.1036 40 6
181.9552 36 6
182.0443 44 7
182.1065 38 6
182.9634 82 14
183.0399 66 11
183.0764 68 11
183.1162 228 39
184.1193 106 18
184.1599 42 7
185.0792 82 14
185.0942 98 17
185.1321 1040 181
186.1366 50 8
186.1695 82 14
186.2956 36 6
187.051 58 10
187.1118 116 20
187.1346 52 9
187.1479 834 145
187.3208 44 7
188.1175 42 7
188.1515 176 30
189.1271 386 67
189.1491 200 34
189.1636 1412 246
190.0931 50 8
190.1308 100 17
190.1667 376 65
191.1428 718 125
191.177 104 18
191.9471 36 6
192.069 86 15
192.0851 38 6
192.1458 126 22
192.1812 36 6
192.2214 38 6
192.3022 50 8
193.0515 48 8
193.0627 98 17
193.148 36 6
194.0334 36 6
194.0456 64 11
194.1181 38 6
195.062 50 8
195.1162 64 11
195.1368 42 7
196.1726 48 8
197.1317 392 68
198.1335 118 20
199.1475 588 102
199.1736 40 6
199.9572 36 6
200.1507 62 10
200.2241 86 15
201.1633 5718 999
201.9564 56 9
202.0211 70 12
202.1478 62 10
202.1661 946 165
203.1446 526 91
203.1801 600 104
203.318 48 8
203.9826 50 8
204.0869 70 12
204.1788 86 15
204.3128 50 8
205.0349 38 6
205.0622 46 8
205.1561 106 18
205.1891 64 11
206.046 46 8
206.1608 110 19
206.1755 56 9
206.2954 36 6
207.1411 54 9
207.1733 82 14
207.2038 40 6
208.0634 4280 747
209.0498 56 9
209.0649 302 52
209.1311 130 22
209.2164 38 6
209.3268 36 6
210.0251 42 7
210.0632 126 22
211.0545 52 9
211.1267 68 11
211.1475 864 150
211.2856 56 9
212.0211 78 13
212.1499 260 45
213.0751 78 13
213.1634 728 127
213.2504 46 8
214.1655 358 62
215.179 4494 785
216.0131 40 6
216.1816 726 126
216.9853 50 8
217.1592 370 64
217.194 476 83
218.0819 50 8
218.1287 38 6
218.162 128 22
218.1955 100 17
219.0342 50 8
219.0817 44 7
219.1694 44 7
220.0642 80 13
220.1318 86 15
222.0791 296 51
222.1363 48 8
222.3207 48 8
223.075 64 11
223.1368 50 8
223.1476 62 10
223.1635 56 9
223.969 44 7
225.0116 46 8
225.1641 732 127
226.013 88 15
226.172 166 29
226.3221 54 9
227.1388 42 7
227.1783 826 144
227.2172 124 21
227.3324 130 22
228.0397 62 10
228.1813 120 20
229.1584 1418 247
229.1958 908 158
230.1627 156 27
230.2002 98 17
231.1736 444 77
231.211 60 10
232.1154 40 6
232.2277 40 6
234.0787 450 78
234.1026 72 12
235.0829 68 11
235.3213 38 6
236.0021 56 9
236.0971 136 23
236.2011 36 6
236.276 54 9
237.0496 48 8
237.1627 40 6
237.2754 50 8
237.9444 46 8
238.3105 38 6
239.1788 706 123
240.1816 44 7
240.1997 44 7
240.3262 50 8
241.1503 50 8
241.1942 410 71
242.196 88 15
242.3258 38 6
243.1729 870 151
243.2104 940 164
244.2148 212 37
245.1905 288 50
246.2003 48 8
246.2404 44 7
247.1618 50 8
248.0961 392 68
249.2715 42 7
250.1123 202 35
251.0116 46 8
251.1776 212 37
251.3211 58 10
251.338 94 16
252.1028 44 7
252.183 90 15
253.1083 40 6
253.1953 214 37
254.2023 226 39
255.1159 36 6
255.212 80 13
257.1903 742 129
257.2254 60 10
258.0408 36 6
258.0853 36 6
258.1383 116 20
258.1944 68 11
258.23 80 13
259.2062 82 14
259.2608 56 9
259.9577 38 6
259.9809 38 6
260.0974 106 18
260.9719 68 11
261.101 36 6
262.1107 792 138
262.3288 60 10
263.1089 154 26
263.2045 52 9
264.1032 44 7
264.127 62 10
264.2228 48 8
265.1191 56 9
265.1316 88 15
265.1941 230 40
266.2 122 21
267.2078 98 17
268.2145 42 7
268.3263 62 10
269.1894 100 17
269.9738 44 7
270.1131 60 10
271.2059 112 19
272.2136 58 10
273.1271 84 14
273.2115 36 6
273.2275 70 12
274.1131 300 52
274.2857 46 8
275.0343 98 17
275.1167 120 20
275.2143 36 6
275.3042 60 10
276.101 72 12
276.1262 390 68
277.1292 130 22
278.1393 120 20
278.1966 40 6
278.2454 60 10
278.299 60 10
279.0904 38 6
279.2074 74 12
280.2135 162 28
281.1761 50 8
281.1959 64 11
281.2259 130 22
282.2326 60 10
282.2989 42 7
283.2039 236 41
283.2369 68 11
283.32 104 18
285.0358 42 7
285.0791 42 7
285.2288 42 7
285.2562 48 8
286.112 90 15
287.0248 40 6
287.1191 50 8
288.1252 866 151
289.1298 116 20
289.2012 52 9
290.036 78 13
290.1317 42 7
290.9927 44 7
291.1476 56 9
293.0402 38 6
293.1596 54 9
293.1791 44 7
293.2267 68 11
294.1287 38 6
295.2446 214 37
295.3124 42 7
296.0709 44 7
296.1306 42 7
296.2455 52 9
297.0458 50 8
297.2205 114 19
297.2335 74 12
297.2566 486 84
298.2226 92 16
298.2601 132 23
300.1253 414 72
300.1843 46 8
301.1012 92 16
301.1346 38 6
301.1859 66 11
302.1414 862 150
303.1474 96 16
303.944 42 7
304.1367 42 7
304.1554 130 22
307.0779 38 6
308.968 50 8
311.1613 56 9
311.2357 102 17
311.2737 174 30
311.2927 36 6
312.2778 48 8
314.0757 36 6
314.1431 430 75
315.1455 72 12
316.0321 40 6
316.1563 394 68
316.2108 44 7
316.2617 50 8
317.1584 92 16
318.1524 60 10
318.1726 38 6
320.2375 48 8
321.2576 4678 817
322.141 62 10
322.2604 1102 192
323.2707 82 14
324.2759 42 7
325.9671 48 8
326.1054 72 12
326.9712 36 6
328.1553 222 38
329.2705 42 7
330.171 228 39
331.1913 44 7
332.3046 42 7
339.2681 5102 891
340.1608 114 19
340.2733 1452 253
341.1562 44 7
341.2738 110 19
342.1752 214 37
342.2744 150 26
343.1799 94 16
344.1923 88 15
345.0214 38 6
348.2321 54 9
350.1778 72 12
351.9916 38 6
354.174 446 77
355.175 92 16
356.0897 38 6
356.1891 292 51
357.1974 62 10
357.2761 106 18
358.1399 38 6
358.212 38 6
364.1929 52 9
368.1878 354 61
369.1884 50 8
370.1975 84 14
371.2054 36 6
371.2163 40 6
374.2483 36 6
379.0464 56 9
380.0657 78 13
381.1992 46 8
382.2072 236 41
382.2408 48 8
383.201 84 14
384.1619 60 10
394.2071 78 13
401.9916 50 8
406.0129 72 12
408.2175 74 12
410.213 50 8
422.2366 42 7
426.0931 54 9
430.1174 44 7
447.2495 62 10
452.003 68 11
463.1834 42 7
463.2766 38 6
464.2821 1726 301
465.2845 530 92
466.2789 96 16
466.2939 74 12
466.3312 40 6
468.0377 48 8
474.1596 44 7
480.1466 68 11
483.2978 42 7
488.2919 42 7
496.2439 62 10
//
