MassBank Record: RP005503



 Glycoursodeoxycholic acid; 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: RP005503
RECORD_TITLE: Glycoursodeoxycholic 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 55

CH$NAME: Glycoursodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,10S,13R,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](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[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 64480-66-6 CH$LINK: PUBCHEM CID:93353 CH$LINK: INCHIKEY GHCZAUBVMUEKKP-NHIHLBCISA-N CH$LINK: CHEMSPIDER 84278
AC$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 4.256 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 432.3104 MS$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: splash10-004i-8973000000-83acd055241414b35fe4 PK$NUM_PEAK: 565 PK$PEAK: m/z int. rel.int. 45.1512 46 1 47.0239 62 1 50.0476 46 1 51.1043 68 1 55.0174 60 1 55.1117 82 2 55.1692 52 1 56.0495 60 1 57.1148 56 1 59.1068 82 2 62.2484 42 1 63.0074 50 1 66.0082 48 1 68.05 48 1 68.0837 78 1 69.0696 1996 49 71.0477 108 2 71.0856 50 1 71.1662 98 2 74.2845 48 1 76.0387 40398 999 81.0694 11206 277 82.04 114 2 82.1794 44 1 83.0484 708 17 83.085 2726 67 84.0055 64 1 84.0448 136 3 85.0643 7310 180 86 46 1 86.0608 66 1 89.0604 66 1 90.1973 68 1 91.0836 96 2 92.058 82 2 92.1315 42 1 93.0692 5278 130 94.0995 42 1 95.085 6748 166 97.0645 298 7 98.0213 56 1 98.0606 132 3 98.1741 44 1 98.19 42 1 98.2818 48 1 99.0801 328 8 100.1551 66 1 100.1664 50 1 100.2761 68 1 101.0952 46 1 102.1482 70 1 102.9904 62 1 103.3197 56 1 104.0237 100 2 105.0689 3122 77 106.0728 194 4 106.1344 50 1 107.0848 4480 110 108.0889 400 9 108.3228 44 1 109.0635 290 7 109.1007 3040 75 109.9965 54 1 110.0159 62 1 110.1048 176 4 110.2237 98 2 110.2834 56 1 111.0804 604 14 111.1173 220 5 111.2098 66 1 111.2539 56 1 111.991 60 1 112.0064 52 1 112.0753 380 9 112.0998 56 1 112.154 44 1 113.0016 46 1 113.0224 42 1 113.1081 42 1 113.2914 118 2 114.0541 92 2 114.0797 46 1 114.0919 50 1 114.2425 102 2 114.2754 64 1 114.9907 98 2 116.998 44 1 117.0692 302 7 118.0737 52 1 118.25 54 1 119.0856 1680 41 119.1304 86 2 120.069 48 1 120.0891 98 2 121.1003 2750 68 122.0482 50 1 122.1047 186 4 122.1515 94 2 122.1667 46 1 122.2978 54 1 123.0795 278 6 123.1156 424 10 123.1464 62 1 123.9941 110 2 124.2034 48 1 125.0957 316 7 125.9831 50 1 126.0541 48 1 126.0921 72 1 126.2543 50 1 127.0292 68 1 127.0959 130 3 127.109 82 2 128.0702 50 1 128.2497 86 2 129.0074 42 1 129.1287 58 1 129.9894 42 1 130.0741 116 2 130.0998 82 2 131.0864 530 13 131.1732 70 1 132.0317 46 1 132.0871 42 1 132.29 82 2 133.1003 1212 29 134.0589 70 1 135.0787 94 2 135.1167 1348 33 135.3139 96 2 136.0361 156 3 136.1194 228 5 136.2392 60 1 136.2603 58 1 137.0063 70 1 137.0959 108 2 137.2126 92 2 138.0512 86 2 138.0885 96 2 139.0263 64 1 139.055 74 1 139.1107 90 2 139.3351 46 1 140.1549 84 2 140.2212 42 1 141.0689 152 3 141.0867 50 1 141.1 70 1 141.2567 76 1 141.9937 72 1 142.0213 50 1 142.0513 92 2 142.0764 92 2 142.2543 92 2 143.0535 48 1 143.0856 490 12 144.061 98 2 144.0899 84 2 145.1013 1968 48 146.1033 220 5 147.0085 178 4 147.1162 2508 62 148.0616 108 2 148.0829 54 1 148.1212 264 6 149.0944 296 7 149.119 152 3 149.1317 1582 39 150.0678 56 1 150.0864 42 1 150.1349 164 4 150.1607 46 1 151.0479 58 1 151.1113 272 6 151.9948 50 1 152.0607 94 2 152.0847 52 1 152.1071 70 1 152.1143 134 3 152.1416 76 1 152.251 44 1 152.3453 112 2 153.088 74 1 153.1259 114 2 154.009 42 1 154.0241 96 2 154.0602 102 2 154.1098 50 1 154.3223 120 2 155.0176 114 2 155.0855 426 10 155.9807 46 1 156.0029 42 1 156.0655 314 7 156.0897 134 3 156.2071 62 1 156.2308 46 1 157.1007 1308 32 158.0808 1796 44 158.1042 392 9 159.0835 212 5 159.1163 3746 92 159.9791 42 1 160.0852 42 1 160.12 408 10 161.0944 282 6 161.1324 3448 85 162.0305 78 1 162.0992 42 1 162.136 664 16 162.2803 126 3 163.1115 2134 52 163.148 822 20 163.9996 44 1 164.1141 176 4 164.1524 200 4 164.3296 102 2 165.0531 100 2 165.0655 68 1 165.1277 280 6 165.3036 54 1 166.0718 48 1 166.0867 68 1 166.1224 158 3 166.2883 42 1 166.3215 50 1 167.0114 54 1 167.0466 42 1 167.1983 44 1 168.077 82 2 168.0902 54 1 168.1003 62 1 168.1489 74 1 169.057 48 1 169.0654 62 1 169.1009 858 21 170.1051 130 3 171.1163 1330 32 171.3138 84 2 172.0963 126 3 172.1188 114 2 173.0956 298 7 173.1317 2514 62 174.0113 68 1 174.1352 356 8 174.1627 72 1 175.111 882 21 175.1477 3406 84 176.0362 48 1 176.0553 42 1 176.116 188 4 176.1512 488 12 176.3162 44 1 177.1272 2610 64 177.1626 244 6 178.0599 90 2 178.1091 54 1 178.1294 412 10 178.17 42 1 179.1421 136 3 179.2944 44 1 180.0416 54 1 180.0805 54 1 180.1352 78 1 180.1609 64 1 181.0443 100 2 181.104 178 4 181.117 58 1 182.106 72 1 182.2255 58 1 183.0115 76 1 183.0888 44 1 183.1167 780 19 183.1384 64 1 184.0969 162 4 185.1326 2266 56 185.9962 74 1 186.0416 44 1 186.1153 122 3 186.1353 392 9 187.1125 116 2 187.1482 2174 53 187.9854 44 1 188.023 46 1 188.0792 92 2 188.1501 284 7 189.127 1324 32 189.163 1572 38 190.0422 88 2 190.1674 280 6 190.2519 50 1 191.0543 110 2 191.0951 184 4 191.1262 62 1 191.142 790 19 191.9926 42 1 192.1014 50 1 193.1029 50 1 195.1041 48 1 195.1171 136 3 196.132 46 1 196.1692 42 1 197.1325 952 23 198.1116 114 2 198.1387 186 4 198.2284 96 2 199.1477 2298 56 199.9969 50 1 200.1531 278 6 200.3166 86 2 201.1268 326 8 201.1635 6306 155 202.1664 1036 25 202.9976 42 1 203.0589 42 1 203.1268 56 1 203.1426 774 19 203.1782 832 20 203.998 54 1 204.1124 52 1 204.1598 52 1 204.1855 146 3 205.0366 70 1 205.1583 268 6 205.1945 44 1 205.2242 56 1 206.3252 60 1 207.051 44 1 207.1716 72 1 207.3125 50 1 209.0903 80 1 209.1333 194 4 210.1107 112 2 210.1361 52 1 211.1479 3168 78 212.1144 106 2 212.128 366 9 212.151 558 13 213.1643 3324 82 214.0577 42 1 214.1326 78 1 214.1421 110 2 214.1667 472 11 215.1793 4870 120 216.1535 230 5 216.1826 1064 26 217.007 82 2 217.1582 746 18 217.1924 280 6 217.2932 54 1 218.1615 124 3 218.2008 166 4 219.1752 210 5 220.0773 60 1 221.1149 50 1 222.0778 58 1 222.2882 42 1 223.0522 58 1 223.0781 48 1 223.1498 178 4 224.1274 196 4 224.1519 104 2 225.0056 138 3 225.1322 102 2 225.1645 1960 48 226.1424 106 2 226.1669 364 9 227.1426 136 3 227.1789 2424 59 228.1577 78 1 228.1818 298 7 229.1584 2320 57 229.1952 1408 34 230.0147 50 1 230.1326 44 1 230.162 266 6 230.199 212 5 231.1728 622 15 232.0329 60 1 232.1306 50 1 232.1789 408 10 232.2075 98 2 232.2508 54 1 233.19 164 4 236.1275 78 1 236.1622 70 1 237.1634 298 7 238.0291 42 1 238.1423 278 6 238.1685 78 1 239.1795 2638 65 240.143 42 1 240.156 128 3 240.1829 582 14 241.1612 156 3 241.1944 1400 34 242.0318 54 1 242.0446 70 1 242.2001 234 5 242.2315 46 1 243.1744 1292 31 243.2108 1078 26 244.154 44 1 244.1763 238 5 244.212 136 3 245.1911 498 12 245.3048 46 1 246.0149 42 1 246.1944 82 2 246.3284 50 1 247.9915 50 1 249.1138 58 1 249.1844 46 1 250.0004 46 1 250.1435 256 6 250.1762 60 1 251.1261 56 1 251.1491 56 1 251.1805 824 20 251.3026 50 1 252.0535 48 1 252.102 42 1 252.1185 132 3 252.1579 418 10 252.1815 300 7 252.2316 72 1 253.195 870 21 254.173 58 1 254.203 966 23 255.0272 68 1 255.1764 84 2 255.2099 1240 30 256.2152 288 7 257.1897 1208 29 258.023 42 1 258.1929 274 6 259.2024 70 1 259.2415 50 1 260.2123 46 1 264.0568 72 1 264.1609 318 7 264.1894 48 1 265.1955 2136 52 266.1743 164 4 266.1981 426 10 267.1774 54 1 267.2122 530 13 267.2908 70 1 268.1698 46 1 268.217 80 1 269.1893 322 7 269.2187 80 1 269.9813 42 1 270.1952 94 2 270.2279 74 1 271.1802 44 1 271.2051 142 3 272.2001 60 1 272.2117 128 3 272.2912 48 1 273.1613 54 1 273.2204 94 2 274.1822 60 1 274.2248 54 1 275.0938 50 1 278.1745 112 2 279.1796 78 1 279.2108 1048 25 280.0726 42 1 280.188 82 2 280.2165 250 6 281.1933 74 1 281.2275 328 8 282.1689 50 1 282.2266 96 2 283.2045 420 10 283.2441 102 2 284.2116 158 3 284.2386 44 1 285.1387 62 1 285.2214 392 9 285.2415 50 1 285.2588 82 2 286.2223 44 1 288.126 46 1 290.185 88 2 292.084 42 1 292.1909 226 5 292.2199 60 1 293.2254 492 12 294.2292 120 2 295.2411 454 11 295.3137 80 1 296.2456 222 5 297.222 416 10 297.2569 1000 24 298.0196 44 1 298.0364 42 1 298.2264 90 2 298.2597 202 4 302.3257 48 1 304.1916 184 4 305.1963 82 2 306.0975 84 2 306.2071 176 4 306.2286 104 2 307.2455 52 1 308.2342 48 1 309.1262 54 1 309.2523 94 2 309.3176 42 1 311.2351 208 5 311.2721 146 3 312.2391 98 2 312.2789 178 4 313.2499 66 1 314.0232 50 1 314.0681 44 1 314.1457 62 1 314.2117 48 1 314.2428 46 1 317.2019 50 1 318.2066 214 5 319.2392 98 2 319.2688 42 1 320.2238 50 1 321.2581 11302 279 322.2612 3292 81 323.2658 210 5 323.2831 68 1 324.1096 62 1 329.3108 44 1 330.2816 44 1 332.2231 178 4 334.2386 58 1 337.2693 52 1 338.257 52 1 338.3355 62 1 339.2686 9712 240 340.2709 2752 68 341.1617 48 1 341.2744 256 6 341.3019 58 1 352.2531 66 1 357.2806 314 7 358.2353 148 3 368.2911 114 2 369.3036 52 1 376.9961 60 1 386.3066 94 2 396.1891 92 2 396.2895 142 3 397.2922 46 1 397.3313 62 1 407.0175 58 1 410.2177 76 1 411.1553 90 2 412.114 86 2 414.2794 48 1 414.2996 784 19 415.3051 338 8 416.3101 86 2 426.9956 68 1 434.2439 46 1 436.2927 54 1 //