MassBank Record: RP005203



 Glycochenodeoxycholate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //