MassBank Record: MSBNK-BGC_Munich-RP026603
ACCESSION: MSBNK-BGC_Munich-RP026603
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 266
CH$NAME: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE
CH$NAME: 3-Hydroxy-7,12-diketocholanoic acid
CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C24H36O5
CH$EXACT_MASS: 404.2563
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CH$IUPAC: InChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEBI
138389
CH$LINK: LIPIDMAPS
LMST04010192
CH$LINK: PUBCHEM
CID:3080560
CH$LINK: INCHIKEY
MAFJMPFLJJCSTB-FQBQTYDJSA-N
CH$LINK: CHEMSPIDER
2338317
CH$LINK: COMPTOX
DTXSID60965969
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$CHROMATOGRAPHY: RETENTION_TIME 4.147 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.2631
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636
MS$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$SPLASH: splash10-0a4j-3897000000-a12df6e485b3ff26b4a3
PK$NUM_PEAK: 827
PK$PEAK: m/z int. rel.int.
45.0911 52 1
47.1062 94 3
48.0315 64 2
50.0235 94 3
51.9941 52 1
56.0366 62 2
58.1721 128 4
62.2601 38 1
63.0679 70 2
66.1033 50 1
68.001 46 1
68.0256 38 1
68.0474 38 1
69.0333 442 15
69.0692 1508 52
70.1922 54 1
71.0851 132 4
73.0279 256 8
73.0643 130 4
74.0002 64 2
74.0593 42 1
74.1084 76 2
75.232 100 3
75.2688 52 1
75.9898 54 1
76.0271 76 2
79.0538 4082 141
80.0102 38 1
81.0693 9864 341
83.0486 1878 65
83.085 3038 105
85.0643 2394 82
86.0114 112 3
87.0909 86 2
87.1746 48 1
89.0711 38 1
90.0784 56 1
91.054 1776 61
91.096 112 3
92.2501 82 2
93.0695 10134 350
93.9888 118 4
94.0053 102 3
94.0727 564 19
94.1109 52 1
94.2136 54 1
95.0849 11146 386
96.0161 90 3
96.0289 38 1
96.0893 656 22
96.2088 76 2
96.9766 50 1
97.064 508 17
97.2159 68 2
98.0028 176 6
98.1305 70 2
99.0435 1844 63
99.0813 270 9
99.9789 106 3
101.0238 66 2
101.0596 850 29
101.2845 76 2
102.0333 38 1
102.2183 42 1
103.0389 42 1
104.0703 130 4
105.0693 5090 176
106.0166 40 1
106.0738 454 15
107.0852 8168 282
108.032 64 2
108.056 60 2
108.09 682 23
108.2808 52 1
109.0652 638 22
109.1008 3204 110
110.1039 226 7
111.0449 78 2
111.0552 66 2
111.066 40 1
111.2099 36 1
113.059 414 14
113.096 92 3
113.1534 42 1
114.0877 72 2
114.2342 68 2
115.0536 140 4
116.0677 50 1
117.042 42 1
117.0693 684 23
117.1855 66 2
118.017 156 5
118.0263 74 2
118.0742 88 3
118.111 40 1
118.1361 68 2
119.085 2310 80
120.0436 152 5
121.0067 118 4
121.0643 694 24
121.1002 1428 49
121.1427 126 4
121.9948 68 2
122.0678 36 1
122.0823 56 1
122.1874 68 2
122.9791 36 1
123.0809 506 17
123.1164 426 14
123.9885 46 1
124.0059 80 2
124.0267 44 1
125.0091 64 2
125.0598 56 1
125.0962 290 10
125.9823 72 2
125.99 124 4
126.0203 50 1
126.053 40 1
126.0674 36 1
126.0778 68 2
126.1032 54 1
126.1392 42 1
127.0473 50 1
127.0757 96 3
127.9742 40 1
128.0792 114 3
129.0501 60 2
129.0705 332 11
129.1141 76 2
129.2056 72 2
130.1113 54 1
131.0845 1028 35
131.9914 80 2
132.0454 56 1
133.0646 74 2
133.1008 1150 39
133.1437 70 2
134.0217 38 1
134.1786 164 5
134.2228 36 1
135.0175 46 1
135.0805 264 9
135.1163 386 13
135.1381 52 1
135.2177 66 2
135.2688 78 2
136.0833 40 1
136.1657 92 3
137.0325 36 1
137.0546 62 2
138.0157 50 1
139.0754 78 2
140.012 50 1
140.0435 46 1
140.0787 42 1
140.1417 60 2
140.2133 54 1
141.069 264 9
141.2637 78 2
141.2784 56 1
142.0266 44 1
142.0777 266 9
143.0855 1074 37
143.2378 80 2
143.9847 74 2
144.0086 70 2
144.2096 96 3
145.1006 2300 79
145.9972 44 1
146.0114 62 2
146.054 84 2
146.1043 204 7
146.1181 92 3
146.1663 48 1
146.2042 38 1
147.0799 240 8
147.1167 2152 74
148.1198 182 6
149.0956 468 16
149.132 264 9
149.1542 68 2
150.0456 70 2
150.0546 48 1
150.1121 64 2
150.1365 58 2
151.0067 86 2
151.0742 38 1
151.0955 78 2
151.1794 50 1
152.0009 66 2
152.1031 38 1
152.2696 104 3
153.0398 84 2
153.0694 140 4
153.0914 134 4
153.112 76 2
153.1496 42 1
154.0347 42 1
154.053 94 3
154.0775 288 9
154.0942 38 1
154.1082 126 4
154.249 70 2
155.0224 164 5
155.0649 110 3
155.0845 1402 48
156.0365 134 4
156.0926 204 7
156.1931 38 1
156.2457 66 2
157.0648 192 6
157.1004 3526 122
158.0015 42 1
158.032 46 1
159.0802 254 8
159.1163 4264 147
159.9861 82 2
160.0139 92 3
160.0244 42 1
160.1211 472 16
160.1448 46 1
161.0806 62 2
161.0947 402 13
161.1322 1230 42
161.1788 112 3
162.1024 52 1
162.1347 50 1
163.0602 70 2
163.0748 110 3
163.1115 1272 44
164.0422 54 1
164.9824 40 1
165.0697 514 17
165.0908 68 2
165.1145 70 2
165.1269 236 8
166.0128 52 1
166.0769 206 7
166.1349 70 2
166.1774 102 3
166.1923 48 1
166.251 36 1
167.0222 46 1
167.0462 110 3
167.0724 100 3
167.0855 788 27
167.1065 46 1
167.1321 80 2
168.0047 72 2
168.0198 70 2
168.0568 98 3
168.0922 556 19
169.1005 3076 106
169.9983 36 1
170.1042 394 13
171.0807 322 11
171.1165 1894 65
172.0008 62 2
172.0356 38 1
172.0804 122 4
172.1193 148 5
172.2607 40 1
173.0548 82 2
173.0764 62 2
173.0966 642 22
173.1188 122 4
173.1315 1044 36
174.1372 314 10
174.1985 58 2
174.2387 62 2
175.0181 74 2
175.0753 224 7
175.1114 448 15
175.1448 132 4
175.1578 78 2
175.987 70 2
176.0826 42 1
176.1622 44 1
176.2142 74 2
176.2563 78 2
176.9976 100 3
177.0496 46 1
177.0715 122 4
177.0897 184 6
177.2416 42 1
178.0665 40 1
178.0782 142 4
178.1468 90 3
178.1918 64 2
179.086 532 18
179.1038 36 1
179.1416 140 4
180.0295 128 4
180.0573 48 1
180.0941 232 8
180.1592 48 1
180.1882 70 2
181.0126 116 4
181.0291 70 2
181.086 84 2
181.1007 1304 45
181.1206 182 6
182.0585 36 1
182.0697 44 1
182.1078 686 23
182.2031 46 1
183.1163 4466 154
183.9865 58 2
184.0196 86 2
184.0726 46 1
184.1197 432 14
185.0958 378 13
185.1321 5206 180
186.0989 84 2
186.1344 616 21
187.0189 70 2
187.0528 86 2
187.0638 158 5
187.0755 118 4
187.1114 406 14
187.1339 74 2
187.1474 688 23
188.0117 36 1
188.032 40 1
188.0559 116 4
188.1578 112 3
188.9916 44 1
189.0574 60 2
189.0908 146 5
189.1271 298 10
190.0397 42 1
190.0942 114 3
191.0548 72 2
191.0905 80 2
191.1053 340 11
191.1421 80 2
191.1744 72 2
191.1997 84 2
192.0693 56 1
192.0918 158 5
192.1032 82 2
192.1493 52 1
192.1946 40 1
193.1003 420 14
193.1204 94 3
193.1804 58 2
194.0043 44 1
194.1068 528 18
194.1273 88 3
194.1529 40 1
195.1167 9414 326
196.1215 1246 43
196.1783 102 3
197.1319 10072 348
198.1353 1144 39
199.1109 638 22
199.1473 3494 121
200.024 90 3
200.1152 98 3
200.1517 372 12
200.1757 84 2
200.1892 54 1
201.0487 56 1
201.0698 106 3
201.0922 186 6
201.1279 390 13
201.1628 544 18
201.205 64 2
201.2571 38 1
201.999 42 1
202.0418 90 3
202.1003 42 1
202.1098 68 2
202.1672 152 5
203.0018 80 2
203.0622 46 1
203.1065 270 9
203.1422 356 12
203.1806 156 5
204.0053 82 2
204.0292 36 1
204.0529 44 1
204.2434 64 2
204.266 46 1
205.0004 38 1
205.0252 72 2
205.0741 56 1
205.1011 152 5
205.1205 340 11
205.1541 56 1
205.253 38 1
206.0645 74 2
206.1005 72 2
206.1097 180 6
206.1291 146 5
206.2365 64 2
207.1161 1182 40
208.0277 52 1
208.0518 84 2
208.0829 72 2
208.0967 56 1
208.1226 872 30
208.1466 44 1
208.1925 50 1
209.1322 7886 273
210.0195 94 3
210.1059 78 2
210.1372 1010 34
211.1475 8122 281
212.1514 870 30
213.1276 2198 76
213.1635 980 33
214.1139 48 1
214.1295 228 7
214.1674 156 5
214.2294 38 1
215.1028 148 5
215.1429 1804 62
215.1652 94 3
216.0914 38 1
216.1144 60 2
216.1473 188 6
216.9762 42 1
216.9911 44 1
217.1011 66 2
217.1226 214 7
217.1583 184 6
217.205 40 1
217.2393 38 1
218.1054 80 2
218.1193 46 1
218.2697 76 2
218.9946 94 3
219.0394 60 2
219.0691 102 3
219.1168 480 16
219.1355 166 5
220.0319 56 1
220.1236 144 4
221.0117 78 2
221.0975 242 8
221.1327 1504 52
221.1542 272 9
222.0386 38 1
222.1376 458 15
222.1568 70 2
223.1112 682 23
223.1477 7028 243
224.1155 130 4
224.1515 1002 34
225.1278 2536 87
225.1633 932 32
226.0286 42 1
226.0842 74 2
226.1305 232 8
226.1672 128 4
227.142 1534 53
227.1767 250 8
228.0312 86 2
228.0551 42 1
228.1456 378 13
228.1667 68 2
229.1585 2664 92
230.163 342 11
231.0084 52 1
231.0394 40 1
231.1179 202 6
231.1375 198 6
231.1761 118 4
232.0118 46 1
232.0953 64 2
232.1248 144 4
233.0025 38 1
233.0244 106 3
233.133 494 17
233.1536 216 7
234.1393 340 11
234.156 106 3
234.175 40 1
235.1474 2442 84
236.0925 72 2
236.1182 104 3
236.153 870 30
237.1267 516 17
237.1636 3288 113
238.1275 234 8
238.1678 610 21
239.0577 86 2
239.091 60 2
239.1435 1168 40
239.1793 438 15
240.02 60 2
240.0381 52 1
240.128 54 1
240.1469 214 7
240.1834 138 4
241.1218 1914 66
241.1583 752 26
242.0834 58 2
242.0964 58 2
242.126 180 6
242.1607 108 3
243.1375 6570 227
243.9917 72 2
244.1243 98 3
244.1411 1064 36
244.2045 58 2
245.1322 254 8
245.1535 428 14
245.1912 40 1
245.9837 90 3
246.0307 62 2
246.1222 56 1
246.1403 204 7
246.1594 158 5
246.2197 36 1
247.0524 90 3
247.0645 46 1
247.1465 578 20
247.1759 78 2
247.192 82 2
248.0686 36 1
248.1187 92 3
248.1533 342 11
248.1724 56 1
248.2261 44 1
249.1632 3466 120
250.1371 72 2
250.1701 1162 40
251.142 1190 41
251.1785 3094 107
252.0871 54 1
252.1446 208 7
252.1825 434 15
252.23 50 1
252.2636 78 2
253.037 40 1
253.0587 66 2
253.0937 48 1
253.1068 64 2
253.1583 472 16
253.1833 98 3
253.1947 246 8
253.203 164 5
253.2477 44 1
254.0442 42 1
254.1618 250 8
254.2251 70 2
255.0659 40 1
255.1181 84 2
255.1366 778 26
255.1743 700 24
256.1402 90 3
256.18 84 2
257.136 90 3
257.1533 1534 53
257.1885 306 10
258.0291 122 4
258.1403 170 5
258.155 314 10
258.1715 42 1
258.198 46 1
259.05 72 2
259.0914 124 4
259.1047 66 2
259.133 632 21
259.1674 212 7
259.2192 116 4
259.2314 46 1
259.9908 96 3
260.0646 64 2
260.1123 80 2
260.1356 134 4
260.154 282 9
260.2449 38 1
261.1277 40 1
261.1624 652 22
261.2639 80 2
261.9784 82 2
262.0765 50 1
262.1344 86 2
262.1523 40 1
262.1695 210 7
263.179 2684 92
264.0308 74 2
264.0443 36 1
264.1452 72 2
264.1583 42 1
264.1841 502 17
264.2143 42 1
265.1233 52 1
265.1573 476 16
265.1959 512 17
265.217 36 1
265.2825 90 3
266.01 36 1
266.088 84 2
266.1605 112 3
266.1894 44 1
266.2029 150 5
266.2347 58 2
267.0808 64 2
267.1123 42 1
267.1381 110 3
267.1738 638 22
267.2104 98 3
268.0879 94 3
268.1808 366 12
268.1997 52 1
269.1527 2048 70
269.1905 476 16
269.2145 132 4
269.2861 138 4
270.1264 42 1
270.1583 470 16
270.1915 74 2
270.9881 94 3
271.0655 54 1
271.1484 150 5
271.1691 380 13
272.0183 36 1
272.1538 104 3
273.145 50 1
273.1625 752 26
273.1826 104 3
274.1517 80 2
274.1684 242 8
274.1886 38 1
275.0385 50 1
275.1445 76 2
275.1589 42 1
275.1805 424 14
276.0433 58 2
276.1566 98 3
276.1859 368 12
276.251 64 2
277.1595 530 18
277.1943 770 26
278.1595 126 4
278.201 432 14
279.061 52 1
279.1753 632 21
279.2105 574 19
279.2703 58 2
279.2913 38 1
280.0616 36 1
280.1798 102 3
280.2035 44 1
280.2156 40 1
280.2872 48 1
281.0311 38 1
281.0994 40 1
281.1545 422 14
281.1901 250 8
281.2248 240 8
282.1564 126 4
282.1938 118 4
282.2324 64 2
283.1679 1054 36
283.187 106 3
284.1457 132 4
284.1718 152 5
284.2834 58 2
285.1794 148 5
286.0645 68 2
286.1225 48 1
286.1691 104 3
286.1905 204 7
287.1268 58 2
287.1781 404 13
288.0332 78 2
288.1237 58 2
288.1429 38 1
288.1839 86 2
288.2385 36 1
289.1571 52 1
289.196 894 30
290.079 70 2
290.0982 74 2
290.2014 1036 35
291.0637 130 4
291.1739 2030 70
291.2098 1504 52
291.9725 48 1
291.9885 68 2
292.0462 90 3
292.1113 52 1
292.1766 538 18
292.2125 398 13
292.2768 42 1
293.0944 78 2
293.1659 68 2
293.1894 1110 38
293.2255 96 3
294.1041 38 1
294.1627 110 3
294.1927 368 12
294.2212 62 2
295.0222 68 2
295.1707 1122 38
295.2075 200 6
295.2416 580 20
296.0297 52 1
296.1523 46 1
296.1745 306 10
296.2104 124 4
296.2465 146 5
297.0376 46 1
297.0524 64 2
297.186 866 29
297.2161 46 1
297.2787 48 1
298.1878 122 4
299.0602 40 1
299.1339 52 1
299.1885 52 1
299.2672 110 3
300.1871 442 15
301.006 52 1
301.192 136 4
301.2757 46 1
302.1784 56 1
303.1333 36 1
303.1688 44 1
303.184 52 1
303.2111 178 6
304.0391 36 1
304.1025 40 1
304.185 44 1
304.2177 48 1
305.2261 28844 999
306.229 5912 204
307.1004 44 1
307.1572 40 1
307.2065 392 13
307.2326 640 22
308.0299 48 1
308.2101 114 3
309.1853 3118 107
309.2213 792 27
309.9943 62 2
310.1896 606 20
310.2244 234 8
311.2006 2394 82
311.2274 148 5
312.086 44 1
312.2048 472 16
312.2267 72 2
313.179 64 2
313.2012 36 1
313.2771 42 1
314.1705 36 1
315.2101 1580 54
316.215 318 11
316.2373 40 1
317.2178 160 5
318.1929 96 3
319.2029 74 2
320.1209 48 1
320.1311 52 1
321.0197 46 1
321.1869 96 3
321.222 52 1
321.2555 38 1
322.0395 60 2
322.0698 38 1
322.1006 42 1
322.1947 150 5
323.2365 9522 329
324.133 116 4
324.2412 1940 67
325.1521 40 1
325.172 46 1
325.2145 172 5
325.2455 236 8
326.2234 92 3
327.1984 70 2
327.2321 112 3
327.9975 98 3
328.2344 46 1
329.2122 144 4
331.0753 42 1
331.2109 38 1
331.2576 40 1
332.0813 38 1
333.2209 5884 203
334.2249 1812 62
335.0202 54 1
335.0683 40 1
335.2258 106 3
336.1217 86 2
336.209 336 11
336.2614 38 1
337.0157 50 1
337.2109 90 3
339.2494 62 2
340.1692 52 1
340.2137 42 1
341.0082 50 1
341.2484 478 16
341.2809 36 1
342.2246 56 1
342.257 56 1
343.2394 36 1
345.9982 40 1
346.1525 40 1
348.0845 36 1
348.2277 54 1
351.2316 18438 638
352.2349 3940 136
353.2373 312 10
353.2593 54 1
357.1562 60 2
359.2591 116 4
369.242 15826 548
370.246 3316 114
371.1763 42 1
371.2488 320 11
372.2535 58 2
374.2063 42 1
379.1202 46 1
381.1359 44 1
387.254 70 2
388.2464 52 1
388.2587 78 2
413.9907 86 2
//
