MassBank Record: MSBNK-BGC_Munich-RP006503
ACCESSION: MSBNK-BGC_Munich-RP006503
RECORD_TITLE: ?-Tauromuricholic 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 65
CH$NAME: ?-Tauromuricholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-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: C26H45NO7S
CH$EXACT_MASS: 515.2917
CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)[C@@H](O)[C@@H]3C[C@H](O)CC[C@@]34C)C
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1
CH$LINK: PUBCHEM
CID:10436568
CH$LINK: INCHIKEY
XSOLDPYUICCHJX-HTWZWKQOSA-N
CH$LINK: CHEMSPIDER
8611992
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$CHROMATOGRAPHY: RETENTION_TIME 3.549 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 516.2985
MS$FOCUSED_ION: PRECURSOR_M/Z 516.299
MS$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$SPLASH: splash10-000i-1889100000-0d337e7934544024a5d7
PK$NUM_PEAK: 828
PK$PEAK: m/z int. rel.int.
48.0938 68 3
51.2684 38 2
55.0175 40 2
55.054 50 2
56.0831 44 2
56.9799 50 2
59.0768 92 4
61.0033 44 2
61.104 46 2
63.1982 80 4
64.1281 44 2
64.9924 110 5
67.0536 358 19
68.0167 48 2
71.0702 70 3
71.0849 50 2
73.016 40 2
73.027 46 2
73.2167 50 2
74.0597 46 2
74.3173 42 2
76.034 70 3
76.3577 50 2
78.1309 74 3
78.3288 70 3
81.0696 1424 76
82.0429 56 2
83.0481 106 5
83.0863 166 8
83.152 38 2
84.0034 50 2
85.0642 824 43
86.2873 50 2
88.0359 64 3
88.0872 48 2
88.1252 102 5
88.2065 50 2
89.0809 56 2
89.9829 38 2
90.0112 36 1
90.0462 74 3
90.9725 68 3
91.0023 42 2
91.0446 90 4
91.0549 232 12
91.9746 40 2
93.0691 570 30
94.0263 36 1
94.0897 40 2
95.0486 126 6
95.0847 982 52
96.1016 70 3
96.1384 48 2
97.1019 130 6
98.0399 60 3
98.0957 48 2
98.1168 62 3
99.081 154 8
101.1053 128 6
102.0163 40 2
102.052 62 3
102.2824 54 2
103.0741 38 2
104.0164 44 2
104.118 146 7
104.1636 66 3
105.017 60 3
105.07 774 41
106.0733 90 4
106.3133 52 2
107.0855 582 31
108.0123 174 9
108.0674 78 4
108.1424 38 2
108.1595 60 3
109.055 110 5
109.0845 36 1
109.1006 628 33
109.2375 94 5
109.9952 46 2
110.0581 78 4
111.1476 78 4
112.0801 138 7
112.2096 88 4
112.231 60 3
112.9774 48 2
113.0085 56 2
113.047 66 3
113.0841 42 2
113.101 68 3
113.1774 42 2
113.2146 62 3
113.2918 48 2
114.9855 38 2
115.1333 44 2
115.2063 64 3
115.2483 50 2
116.2917 48 2
116.9815 94 5
117.0293 48 2
117.0682 106 5
117.9756 58 3
118.1724 60 3
118.2297 60 3
118.9908 40 2
119.0687 68 3
119.0866 244 13
119.151 80 4
119.2946 64 3
121.1018 118 6
122.0179 44 2
122.122 50 2
122.1395 58 3
122.1569 62 3
123.0816 184 9
123.1169 206 10
123.13 44 2
123.9647 44 2
123.9834 36 1
124.0585 58 3
124.1184 44 2
124.2488 38 2
125.013 40 2
125.097 80 4
126.0219 6002 320
127.0275 90 4
127.0733 36 1
127.1605 76 4
127.9998 42 2
128.0181 146 7
128.1481 42 2
129.1266 38 2
129.2055 40 2
130.0023 80 4
130.0585 44 2
130.1256 72 3
131.0865 212 11
131.1274 46 2
132.0125 62 3
132.281 52 2
132.3102 46 2
133.1018 246 13
133.994 64 3
135.1056 64 3
135.1164 136 7
135.2401 38 2
135.3173 66 3
136.2025 54 2
136.2093 52 2
137.0546 40 2
137.0731 56 2
137.0804 50 2
137.0998 60 3
137.1247 46 2
137.965 38 2
138.0779 40 2
138.1273 94 5
139.0295 42 2
139.0865 50 2
139.2545 42 2
139.9571 50 2
139.9934 38 2
140.0046 36 1
140.1826 52 2
140.2391 58 3
140.2731 68 3
141.0722 52 2
141.0969 58 3
141.1413 56 2
141.9751 44 2
142.1993 36 1
142.2206 44 2
142.3608 38 2
142.9516 88 4
142.9658 60 3
143.0419 60 3
143.0625 46 2
143.0844 192 10
143.2443 56 2
144.0195 38 2
145.0791 48 2
145.1005 706 37
145.1475 50 2
146.0027 68 3
146.0172 50 2
146.1033 90 4
146.9737 58 3
147.0664 58 3
147.1178 460 24
147.1585 46 2
148.0844 66 3
148.1192 98 5
149.0351 40 2
149.0639 40 2
149.0973 58 3
149.132 328 17
149.2019 44 2
149.2691 84 4
149.3145 72 3
149.9751 62 3
150.0444 42 2
150.1347 76 4
151.0071 46 2
151.0954 52 2
151.1104 72 3
151.1189 124 6
151.313 42 2
151.9853 66 3
152.0876 48 2
152.1132 58 3
152.1481 52 2
152.16 50 2
152.317 44 2
154.222 36 1
154.2367 44 2
154.2994 36 1
155.0001 74 3
155.0255 40 2
155.0874 80 4
155.9507 66 3
156.0419 86 4
156.0901 114 6
157.0428 56 2
157.0636 36 1
157.1003 584 31
157.2274 42 2
158.1077 140 7
158.2249 54 2
159.1167 1784 95
160.1193 396 21
160.202 36 1
160.2693 46 2
161.0951 364 19
161.1323 2238 119
162.1352 246 13
162.161 46 2
162.2273 88 4
163.0251 96 5
163.1113 844 45
163.1251 92 4
163.1485 140 7
163.1677 70 3
163.97 82 4
164.0367 108 5
164.0531 40 2
164.0665 40 2
164.154 86 4
165.0284 52 2
165.0976 52 2
165.1255 98 5
165.2831 94 5
166.0523 44 2
166.109 92 4
166.1871 78 4
167.9901 60 3
168.0157 60 3
168.0469 38 2
168.0893 66 3
168.3471 44 2
169.101 236 12
169.3464 40 2
169.9957 38 2
170.1159 50 2
170.9901 40 2
171.0775 96 5
171.1159 398 21
171.2726 82 4
171.9965 36 1
172.0293 48 2
172.1052 50 2
172.1221 96 5
172.3074 46 2
172.3201 72 3
173.1316 1252 66
173.9848 144 7
174.1346 250 13
174.9998 56 2
175.1113 710 37
175.1478 1044 55
175.2495 56 2
175.3292 112 5
176.062 56 2
176.1526 122 6
177.0062 42 2
177.1264 678 36
177.1524 54 2
177.1602 48 2
177.3363 44 2
177.9565 98 5
178.0421 76 4
178.0558 36 1
178.1299 124 6
179.0574 66 3
179.1444 130 6
180.0326 46 2
180.1444 84 4
180.1976 72 3
180.2324 38 2
180.2873 68 3
181.004 48 2
181.0111 56 2
181.0581 40 2
181.1022 98 5
181.12 48 2
181.1428 68 3
182.0342 84 4
182.984 114 6
183.116 246 13
183.1634 40 2
184.12 70 3
185.0966 84 4
185.1322 774 41
185.1949 48 2
185.9977 36 1
186.0898 92 4
186.1375 126 6
186.1916 38 2
186.3195 62 3
187.1103 178 9
187.1331 82 4
187.1472 498 26
187.1917 64 3
187.2707 62 3
187.9669 36 1
187.9918 50 2
188.0251 44 2
188.1007 70 3
188.1153 48 2
188.1235 46 2
188.3023 40 2
188.9808 52 2
189.1274 524 27
189.1483 70 3
189.1628 208 11
189.2153 72 3
189.2619 40 2
189.9558 96 5
190.0573 52 2
190.1348 96 5
190.1683 54 2
190.3581 60 3
191.0283 46 2
191.0991 56 2
191.1426 638 34
191.1785 44 2
191.2616 52 2
191.3145 44 2
192.035 44 2
192.0914 38 2
192.2294 78 4
193.1022 102 5
193.1553 76 4
193.2094 46 2
194.1179 44 2
194.1574 54 2
195.1139 196 10
195.231 90 4
195.9698 44 2
196.1132 76 4
196.1303 76 4
197.1319 434 23
197.2352 54 2
197.252 46 2
198.0505 40 2
198.1303 94 5
198.1642 46 2
198.2029 38 2
198.2139 36 1
199.1484 2164 115
200.0427 38 2
200.0668 86 4
200.1535 134 7
200.2759 78 4
200.9992 50 2
201.1259 264 14
201.1635 586 31
201.3065 54 2
202.1305 52 2
202.1678 64 3
202.1963 50 2
203.0682 38 2
203.1411 320 17
203.1768 46 2
203.1859 44 2
203.988 58 3
204.0811 50 2
204.147 60 3
204.1817 98 5
204.2084 54 2
204.9449 62 3
205.1213 60 3
205.3135 60 3
206.0486 152 8
206.1601 40 2
207.064 42 2
207.1151 48 2
207.1745 72 3
207.2406 48 2
207.2773 40 2
207.3162 46 2
208.0633 3604 192
209.0662 250 13
209.0889 50 2
209.1328 922 49
209.1741 62 3
209.2218 48 2
210.0618 126 6
210.1335 140 7
211.0683 42 2
211.1137 72 3
211.1477 812 43
212.0983 36 1
212.1516 92 4
212.2228 36 1
212.247 70 3
212.2814 50 2
212.3207 60 3
213.1274 582 31
213.1633 1602 85
214.0051 36 1
214.0518 68 3
214.1333 62 3
214.1659 254 13
214.3089 72 3
214.3599 58 3
214.9835 64 3
215.144 564 30
215.1672 68 3
215.1784 882 47
216.003 50 2
216.1432 164 8
216.1805 104 5
216.2856 64 3
217.1591 462 24
217.1795 56 2
217.2125 76 4
218.0151 44 2
218.0384 56 2
218.1571 128 6
218.2668 44 2
218.3231 36 1
218.9458 112 5
218.9567 38 2
219.038 72 3
219.1528 60 3
219.171 42 2
219.2191 60 3
219.2788 36 1
219.9567 40 2
220.016 58 3
221.1171 56 2
221.136 36 1
222.0788 216 11
223.0888 94 5
223.148 798 42
224.1518 138 7
224.1633 78 4
224.2381 68 3
225.1635 664 35
225.2645 84 4
225.2885 38 2
226.0308 38 2
226.0419 52 2
226.168 102 5
226.2378 50 2
226.2907 46 2
227.1426 1170 62
227.1612 66 3
227.1788 1220 65
227.2869 90 4
227.9631 74 3
228.1472 94 5
228.1835 114 6
228.2275 38 2
228.2464 50 2
229.1595 714 38
229.1917 66 3
229.9792 74 3
230.0536 46 2
230.084 74 3
230.1647 114 6
230.2565 58 3
231.0053 56 2
231.022 36 1
231.1608 40 2
231.1746 276 14
231.2153 46 2
232.0011 42 2
232.1441 70 3
232.1757 76 4
232.277 66 3
233.0282 90 4
233.2581 68 3
233.961 42 2
234.0785 166 8
235.1489 142 7
236.0453 62 3
236.0915 52 2
236.2301 50 2
237.1494 42 2
237.1634 664 35
237.189 48 2
237.2766 56 2
237.9565 54 2
238.1296 36 1
238.1692 244 13
238.2512 46 2
238.9789 36 1
239.1794 464 24
239.2316 60 3
240.0116 44 2
240.0832 40 2
240.1834 106 5
240.2115 40 2
240.9698 70 3
241.1227 124 6
241.1589 1380 73
241.1952 944 50
242.1604 128 6
242.1994 226 12
243.1181 88 4
243.1743 470 25
244.077 56 2
244.0915 38 2
244.1268 58 3
244.1737 104 5
244.2475 70 3
245.1534 100 5
245.1911 78 4
245.2694 58 3
245.9581 50 2
246.0776 46 2
246.0861 48 2
246.1206 64 3
246.1602 42 2
246.3356 78 4
247.1554 42 2
248.0929 190 10
248.1767 68 3
248.2511 50 2
249.0416 74 3
249.1636 210 11
249.1823 68 3
249.9955 44 2
250.1017 40 2
250.116 104 5
250.1663 152 8
250.2989 54 2
251.1815 194 10
251.2547 42 2
252.0703 40 2
252.1899 100 5
252.9654 36 1
253.1609 160 8
253.1835 108 5
253.1948 304 16
253.9397 66 3
254.1595 52 2
254.2054 168 8
255.1743 478 25
255.2092 262 13
255.264 38 2
255.9529 84 4
256.1777 142 7
256.2224 70 3
257.0045 90 4
257.1906 348 18
257.2414 40 2
257.3391 38 2
258.1914 96 5
259.1696 44 2
259.2039 48 2
260.0547 36 1
260.0968 112 5
260.1671 40 2
260.2534 42 2
260.9647 64 3
261.0989 58 3
262.0249 58 3
262.1092 324 17
262.9671 44 2
263.1135 110 5
263.1652 102 5
263.1785 696 37
264.126 68 3
264.1821 70 3
265.0493 50 2
265.1799 44 2
265.1938 62 3
265.2862 40 2
267.1503 60 3
267.1729 198 10
267.2087 274 14
268.1786 38 2
268.36 40 2
269.1302 56 2
269.1928 176 9
269.2233 36 1
270.1943 48 2
270.247 44 2
271.2107 56 2
271.296 36 1
272.1704 38 2
272.2066 52 2
272.2486 40 2
273.1542 50 2
273.3243 98 5
274.1116 400 21
274.3243 40 2
275.1116 124 6
275.153 50 2
276.1273 164 8
276.1828 60 3
277.1962 430 22
277.3098 38 2
277.3487 38 2
278.0423 68 3
278.1334 58 3
278.1958 130 6
279.1275 50 2
279.1504 36 1
279.212 126 6
279.9924 98 5
280.1425 40 2
280.3395 38 2
281.0032 48 2
281.1898 428 22
281.2231 138 7
282.1938 122 6
282.2266 92 4
283.209 108 5
283.2406 66 3
283.9343 42 2
284.2038 56 2
284.2214 76 4
285.1147 42 2
285.1869 40 2
286.1133 84 4
288.104 106 5
288.127 720 38
288.2522 66 3
288.2894 44 2
289.131 192 10
289.174 90 4
290.1391 52 2
290.3312 60 3
290.3518 48 2
291.0437 42 2
291.2124 262 13
292.1932 38 2
292.2118 70 3
292.2228 62 3
292.2366 42 2
293.2274 302 16
294.2286 68 3
294.2642 42 2
295.2076 380 20
295.2417 990 52
296.2085 300 16
296.243 126 6
297.2269 60 3
298.1103 92 4
298.1878 38 2
298.2277 54 2
298.2974 48 2
299.2053 90 4
300.1279 860 45
301.1306 240 12
301.1514 84 4
301.3132 62 3
302.1121 100 5
302.1434 246 13
303.0251 68 3
303.1444 84 4
304.1466 68 3
304.947 46 2
306.1061 38 2
306.1569 38 2
306.9676 42 2
307.0035 62 3
307.0377 42 2
307.1887 38 2
307.2422 308 16
307.2795 56 2
307.9503 40 2
308.1361 52 2
308.2479 130 6
309.1281 102 5
309.2192 192 10
309.2575 1258 67
310.2197 84 4
310.2621 242 12
311.2222 90 4
312.1761 48 2
312.3169 46 2
313.2554 40 2
314.0533 54 2
314.143 902 48
315.1433 42 2
315.158 40 2
316.1565 114 6
317.2157 78 4
318.0578 38 2
319.2424 7494 400
320.2453 1928 102
321.0508 44 2
321.2275 36 1
321.2484 188 10
321.2879 48 2
322.1896 50 2
322.2275 60 3
322.9685 42 2
325.2531 702 37
326.1439 152 8
326.2518 102 5
326.2634 82 4
326.9682 70 3
327.0458 40 2
327.2364 36 1
327.2666 214 11
328.1564 306 16
328.2882 48 2
329.0634 40 2
330.0365 38 2
334.0183 44 2
334.1508 84 4
334.1649 60 3
334.2562 36 1
335.2388 114 6
336.2386 50 2
337.2528 18716 999
338.2565 4658 248
339.0748 40 2
339.1374 54 2
339.2597 278 14
340.1567 110 5
340.194 74 3
340.2646 82 4
341.1664 64 3
342.1741 112 5
343.0403 36 1
344.1247 42 2
344.2751 48 2
348.3569 88 4
349.9798 114 6
351.1942 86 4
351.3115 54 2
352.0387 46 2
352.1571 54 2
352.1983 46 2
353.1609 46 2
353.1745 72 3
353.9669 84 4
354.1706 180 9
355.2635 2764 147
356.1847 96 5
356.2666 596 31
357.029 58 3
357.1329 60 3
357.2626 98 5
357.2786 42 2
366.1735 98 5
367.1708 40 2
368.1938 84 4
369.1926 46 2
370.2454 40 2
370.3306 38 2
371.2514 48 2
373.06 66 3
376.2185 46 2
378.3002 50 2
379.0801 66 3
380.1866 36 1
382.2049 114 6
384.2105 74 3
384.3488 46 2
387.0286 40 2
388.1145 36 1
392.186 88 4
394.2045 48 2
396.009 112 5
396.222 92 4
397.2164 56 2
398.0071 38 2
403.3473 42 2
406.209 54 2
408.1966 42 2
408.2291 54 2
410.1049 56 2
419.1251 64 3
420.2181 48 2
422.0615 48 2
433.3279 48 2
435.2455 58 3
444.2532 124 6
444.2936 42 2
444.3396 72 3
445.2591 110 5
446.1019 40 2
446.2637 44 2
450.1726 68 3
450.2674 324 17
451.2709 200 10
452.2598 68 3
453.1865 44 2
453.2739 52 2
453.2875 50 2
454.1629 58 3
455.3355 38 2
462.2675 5872 313
463.0525 68 3
463.2706 1324 70
464.2416 40 2
464.269 396 21
465.047 42 2
465.2293 50 2
465.2641 78 4
473.3004 38 2
480.2783 338 18
481.2709 108 5
481.2863 212 11
483.2674 48 2
496.2087 46 2
498.2711 44 2
512.294 44 2
521.2266 46 2
536.2374 52 2
552.2377 56 2
//
