MassBank Record: MSBNK-BGC_Munich-RP005203
ACCESSION: MSBNK-BGC_Munich-RP005203
RECORD_TITLE: Glycochenodeoxycholate; 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 52
CH$NAME: Glycochenodeoxycholate
CH$NAME: GLYCOCHENODEOXYCHOLIC ACID
CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H43NO5
CH$EXACT_MASS: 449.3141
CH$SMILES: C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
CH$LINK: CAS
640-79-9
CH$LINK: CHEBI
36274
CH$LINK: KEGG
C05466
CH$LINK: LIPIDMAPS
LMST05030008
CH$LINK: PUBCHEM
CID:12544
CH$LINK: INCHIKEY
GHCZAUBVMUEKKP-GYPHWSFCSA-N
CH$LINK: CHEMSPIDER
12027
AC$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 4.724 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3209
MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214
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: splash10-004r-9884000000-42e56b80f6337b57e920
PK$NUM_PEAK: 578
PK$PEAK: m/z int. rel.int.
48.0557 82 1
50.0029 82 1
53.0382 68 1
55.0184 152 3
57.0323 60 1
59.037 86 1
61.0074 60 1
62.0962 52 1
65.0138 50 1
65.0382 232 4
66.2558 52 1
68.0133 84 1
68.0574 220 4
69.0328 230 4
70.0532 76 1
71.0485 220 4
71.0853 62 1
72.3387 68 1
76.0387 49496 999
77.0958 76 1
78.042 128 2
79.0537 1872 37
80.0574 78 1
81.0694 11416 230
82.073 396 7
83.0488 594 11
83.0852 2574 51
84.0448 96 1
85.0643 10170 205
87.0526 74 1
88.2992 50 1
90.0299 70 1
90.0884 80 1
91.0541 1570 31
92.0578 148 2
92.0817 104 2
92.105 68 1
92.1314 102 2
92.3079 56 1
93.0697 4080 82
94.0397 70 1
95.085 6942 140
96.0886 350 7
96.1347 58 1
96.196 64 1
97.0013 86 1
97.0643 326 6
97.1004 710 14
98.0083 52 1
98.0574 188 3
98.1183 54 1
99.08 142 2
100.0036 68 1
100.1662 64 1
101.0576 76 1
101.0963 50 1
102.0052 64 1
102.2207 64 1
102.2799 94 1
103.0164 50 1
103.2293 54 1
104.0107 66 1
105.0696 2250 45
105.1509 156 3
105.1717 114 2
106.0734 300 6
106.2168 56 1
107.085 5616 113
109.0648 336 6
109.1006 3154 63
110.0018 50 1
110.0107 110 2
110.0346 62 1
110.2462 68 1
111.0181 72 1
111.0805 248 5
111.1174 122 2
111.2533 60 1
111.2685 118 2
112.0377 72 1
112.0752 374 7
113.0955 138 2
114.0207 62 1
114.031 56 1
114.0545 52 1
114.0897 80 1
114.1327 182 3
115.074 68 1
115.2852 54 1
117.0697 390 7
117.1387 56 1
117.2862 62 1
118.0408 50 1
119.0853 1974 39
119.9919 50 1
120.0681 66 1
121.1007 2004 40
122.0149 50 1
122.0696 62 1
122.1031 234 4
122.2825 50 1
123.0184 58 1
123.0803 110 2
123.1174 390 7
123.2397 54 1
123.2542 52 1
123.2923 54 1
124.005 110 2
124.1244 70 1
124.1548 78 1
124.1686 68 1
124.2846 96 1
125.0954 336 6
125.2191 78 1
126.0799 60 1
126.0921 98 1
127.0006 84 1
127.012 64 1
128.0363 136 2
129.0692 144 2
129.9889 58 1
130.0425 72 1
131.085 342 6
131.1511 56 1
132.0161 90 1
132.2075 80 1
133.1007 1382 27
134.0004 50 1
134.1032 56 1
134.2854 104 2
135.0519 60 1
135.0803 138 2
135.1048 90 1
135.1168 998 20
135.175 66 1
136.0996 70 1
136.1218 202 4
136.2489 62 1
136.2852 50 1
137.0961 296 5
137.1993 72 1
138.09 212 4
138.1012 52 1
138.1341 62 1
138.2178 70 1
138.3204 60 1
139.0105 76 1
139.1101 58 1
139.1409 68 1
139.2054 94 1
139.2348 100 2
139.3372 62 1
140.0676 50 1
141.0797 88 1
141.1685 90 1
141.2054 60 1
142.2543 76 1
143.044 58 1
143.0851 298 6
143.1735 60 1
144.0041 54 1
144.0871 158 3
145.1009 1566 31
146.0609 60 1
146.0838 116 2
146.1044 188 3
146.113 94 1
146.19 58 1
147.1167 2396 48
148.0349 62 1
148.1195 394 7
148.3332 74 1
149.095 240 4
149.1164 90 1
149.1326 1734 34
149.2008 96 1
150.0452 126 2
150.1131 70 1
150.135 134 2
150.317 106 2
151.1104 564 11
152.0418 52 1
152.0807 80 1
153.0001 62 1
153.1133 70 1
153.1282 136 2
153.1495 50 1
153.2297 84 1
154.077 70 1
154.1207 84 1
154.2289 64 1
155.0558 56 1
155.0859 224 4
156.066 514 10
156.0908 136 2
157.0826 118 2
157.1011 834 16
157.2368 98 1
157.2827 66 1
158.0811 2808 56
158.1057 212 4
159.0838 286 5
159.1164 2692 54
160.0872 104 2
160.1206 240 4
160.2643 102 2
161.1318 4464 90
162.065 118 2
162.1357 408 8
163.0611 96 1
163.1117 1860 37
163.147 1048 21
164.0248 54 1
164.0838 98 1
164.116 194 3
164.1505 74 1
164.1608 60 1
164.1993 50 1
165.1262 286 5
165.2781 50 1
165.3164 54 1
165.9917 58 1
166.0743 52 1
166.122 316 6
167.1534 58 1
167.9982 72 1
168.255 74 1
169.1006 862 17
170.1034 70 1
170.1413 64 1
170.9915 62 1
171.0902 72 1
171.1171 988 19
171.3033 86 1
171.3264 60 1
171.9941 80 1
172.0973 406 8
172.1219 146 2
172.2469 84 1
173.0574 118 2
173.0956 202 4
173.1324 1386 27
173.1748 136 2
174.0552 50 1
174.0665 50 1
174.1357 486 9
175.1112 1266 25
175.1478 3902 78
176.0561 52 1
176.0649 88 1
176.1157 252 5
176.1397 56 1
176.1511 474 9
176.2134 164 3
176.2789 52 1
177.1267 3730 75
177.1643 196 3
178.0292 102 2
178.1003 54 1
178.1648 82 1
179.0245 64 1
179.0429 56 1
179.1423 82 1
180.0191 60 1
180.0741 58 1
180.0901 82 1
180.1013 94 1
180.1378 130 2
181.1691 52 1
181.2734 66 1
182.0346 64 1
183.1174 608 12
184.0959 370 7
184.1186 70 1
185.1326 2600 52
186.0349 52 1
186.1129 192 3
186.1357 364 7
186.2567 56 1
187.1104 266 5
187.1476 2766 55
188.0577 58 1
188.1151 120 2
188.1508 276 5
189.1267 1018 20
189.1637 2026 40
190.0078 56 1
190.0275 60 1
190.1674 510 10
190.2048 56 1
191.1425 1292 26
191.2613 66 1
192.0571 54 1
192.0764 60 1
193.1426 60 1
193.1595 74 1
194.1148 64 1
194.1975 76 1
195.1155 150 3
195.1337 58 1
195.172 58 1
196.0995 128 2
196.1288 130 2
197.1329 1126 22
197.1721 94 1
198.0179 76 1
198.1134 394 7
198.1344 96 1
199.1479 1990 40
199.9971 62 1
200.1278 86 1
200.151 452 9
200.2146 50 1
200.278 96 1
201.1634 10318 208
201.9872 70 1
202.1677 1370 27
203.1426 970 19
203.1799 746 15
203.2384 56 1
204.0664 50 1
204.1198 62 1
204.1838 86 1
204.276 84 1
205.0291 54 1
205.1425 68 1
205.1607 270 5
205.1883 82 1
206.0774 58 1
208.0644 60 1
208.0845 100 2
208.1326 62 1
209.1297 120 2
210.1107 148 2
210.1336 218 4
210.1841 54 1
211.1482 2696 54
211.9879 154 3
212.0925 98 1
212.1063 122 2
212.1279 954 19
212.1508 496 10
213.1635 2936 59
214.1336 78 1
214.1446 78 1
214.1669 298 6
215.1419 582 11
215.1793 8206 165
216.1465 102 2
216.1826 1208 24
217.1586 1202 24
217.195 736 14
218.1629 166 3
218.2014 178 3
218.2333 58 1
223.1497 190 3
223.2243 50 1
224.1286 350 7
224.1505 144 2
225.1021 120 2
225.1638 1896 38
226.1445 332 6
226.1666 306 6
227.1447 172 3
227.1795 2038 41
227.3162 104 2
228.1208 118 2
228.1841 512 10
228.34 60 1
229.159 2254 45
229.1954 1638 33
229.981 52 1
230.0081 56 1
230.1612 258 5
230.1986 208 4
231.0778 90 1
231.1752 1474 29
232.0672 56 1
232.1333 106 2
232.2629 92 1
233.1887 132 2
234.1497 114 2
234.3359 62 1
235.0006 50 1
235.1637 90 1
235.9947 62 1
236.0301 60 1
236.1235 64 1
236.1525 50 1
237.161 294 5
237.3174 52 1
238.0808 60 1
238.1431 1062 21
238.3327 56 1
239.1464 166 3
239.1794 2844 57
240.1587 232 4
240.1823 602 12
241.0002 68 1
241.0371 78 1
241.1947 1348 27
241.2176 86 1
242.0429 54 1
242.1976 332 6
243.097 88 1
243.1743 1502 30
243.2109 1292 26
244.0649 60 1
244.1767 180 3
244.215 278 5
245.187 402 8
245.2907 52 1
245.3052 50 1
246.0397 94 1
246.1921 168 3
246.2361 62 1
247.1704 84 1
248.1264 54 1
248.1576 68 1
248.2008 54 1
248.235 52 1
249.1619 74 1
250.1451 388 7
250.1667 78 1
251.1301 78 1
251.181 628 12
251.3023 76 1
251.9821 54 1
252.1595 860 17
252.1832 134 2
252.3251 62 1
253.0316 62 1
253.1235 88 1
253.1657 128 2
253.1944 638 12
254.1758 144 2
254.2029 2448 49
255.1772 98 1
255.2084 1452 29
256.2154 216 4
257.1902 2022 40
257.223 182 3
258.1937 498 10
259.2079 100 2
260.3077 56 1
261.1724 68 1
264.1279 54 1
264.1592 594 11
265.0291 78 1
265.1396 76 1
265.1633 152 3
265.1956 1234 24
266.0159 52 1
266.1768 590 11
266.1972 208 4
267.1805 104 2
267.2107 370 7
268.1821 64 1
268.2092 66 1
269.189 174 3
269.2272 106 2
270.1218 54 1
271.0113 50 1
271.1536 70 1
271.2074 208 4
272.2114 94 1
273.3374 50 1
274.1797 86 1
275.0619 68 1
275.1124 58 1
275.2067 70 1
276.1615 60 1
278.053 66 1
278.0643 56 1
278.1759 252 5
279.1533 108 2
279.176 98 1
279.2099 766 15
279.9973 70 1
280.1905 154 3
280.2132 250 5
281.2263 314 6
281.2865 50 1
282.086 70 1
282.2092 60 1
282.2326 116 2
282.317 72 1
283.2057 436 8
283.2272 50 1
283.249 62 1
284.2074 136 2
284.2297 60 1
285.2046 62 1
285.2216 352 7
285.2635 56 1
285.3374 76 1
286.2318 80 1
287.1942 80 1
288.1932 94 1
289.1202 52 1
291.1346 52 1
291.9736 72 1
292.191 356 7
293.1956 192 3
293.2295 246 4
294.2303 142 2
295.2404 582 11
296.2542 70 1
297.2219 760 15
297.2571 1418 28
298.2251 178 3
298.2599 234 4
299.0225 124 2
299.2687 60 1
301.1817 68 1
301.2379 76 1
301.2859 78 1
302.2321 50 1
304.1916 544 10
305.1955 168 3
306.2054 352 7
306.2376 152 3
307.237 50 1
308.1382 94 1
308.2229 76 1
308.2725 50 1
309.228 50 1
311.2386 260 5
311.2752 356 7
312.28 168 3
314.1757 72 1
314.2463 64 1
315.0132 64 1
315.3133 50 1
316.0788 50 1
317.1031 50 1
318.2061 574 11
319.2098 68 1
319.2317 50 1
320.2214 88 1
320.2534 102 2
321.2577 15470 312
322.262 3936 79
323.0632 50 1
323.2644 402 8
325.1573 64 1
332.0468 50 1
332.2221 390 7
333.2269 162 3
334.2356 82 1
339.2691 15818 319
340.2723 4376 88
341.0083 58 1
341.273 362 7
344.2222 62 1
345.1613 52 1
346.2387 126 2
351.2691 58 1
356.2677 50 1
357.2797 220 4
358.2362 102 2
368.2934 134 2
369.2956 84 1
381.0178 52 1
391.0966 66 1
396.2913 376 7
398.1221 68 1
398.3383 62 1
409.2708 68 1
410.127 52 1
414.3007 4538 91
415.3045 1236 24
416.2761 74 1
416.3073 188 3
444.1406 58 1
459.2687 98 1
459.2866 104 2
483.236 68 1
//
