MassBank Record: RP005403



 Glycodeoxycholic 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: RP005403
RECORD_TITLE: Glycodeoxycholic 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 54

CH$NAME: Glycodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CH$LINK: CAS 360-65-6 CH$LINK: PUBCHEM CID:18602029 CH$LINK: INCHIKEY WVULKSPCQVQLCU-XMPMLJJQSA-N CH$LINK: CHEMSPIDER 18525200
AC$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 4.819 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3211 MS$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-9884000000-0504df5730a26599aa54 PK$NUM_PEAK: 559 PK$PEAK: m/z int. rel.int. 50.0025 96 1 56.013 180 3 57.032 108 1 59.0481 86 1 60.044 60 1 64.1118 72 1 66.0333 68 1 68.0489 104 1 68.1771 78 1 68.2136 76 1 69.0694 4010 68 70.0658 76 1 70.3103 78 1 70.3471 74 1 71.0477 384 6 75.1983 60 1 76.0386 58190 999 77.0225 68 1 77.1042 70 1 77.1777 66 1 79.0536 4146 71 80.2949 86 1 81.0693 17860 306 82.1342 94 1 83.0489 786 13 83.0849 5310 91 84.0083 76 1 84.0571 196 3 84.0649 60 1 85.0642 4296 73 86.0213 66 1 86.1094 64 1 88.0998 60 1 88.1913 114 1 89.0024 110 1 90.0544 78 1 91.0538 2048 35 92.0582 226 3 92.1306 96 1 93.0695 7856 134 94.1592 110 1 94.2144 70 1 95.085 12240 210 96.0438 60 1 96.1754 60 1 96.303 100 1 97.0077 68 1 97.0644 678 11 97.1006 790 13 98.032 76 1 99.0397 64 1 99.0802 386 6 100.2989 112 1 101.2141 80 1 102.0337 124 2 102.0754 64 1 103.0746 66 1 103.3243 72 1 104.0366 66 1 105.0694 5382 92 106.0742 496 8 107.0851 9308 159 108.0886 456 7 108.1877 80 1 108.208 96 1 108.2314 62 1 108.2896 132 2 109.0653 476 8 109.101 6314 108 110.0156 76 1 110.0608 72 1 110.104 492 8 110.2241 80 1 111.0396 66 1 111.0563 110 1 111.08 608 10 111.116 220 3 111.1619 60 1 112.0391 134 2 112.0755 664 11 113.0795 130 2 114.0462 72 1 114.0559 222 3 114.0907 108 1 116.1206 72 1 117.0178 82 1 117.2665 64 1 117.9896 68 1 118.0506 62 1 118.1438 132 2 119.0853 3042 52 120.0894 270 4 121.1009 3864 66 121.9728 100 1 122.1038 538 9 123.0807 922 15 123.2776 82 1 123.3127 78 1 124.0837 100 1 124.119 134 2 124.2756 84 1 125.0452 68 1 125.0607 66 1 125.095 724 12 125.1265 70 1 125.2194 148 2 125.9958 116 1 126.0923 62 1 126.3133 112 1 127.1559 84 1 127.2496 104 1 127.2852 74 1 129.0688 224 3 129.1371 128 2 130.0514 60 1 130.0788 76 1 130.0978 86 1 130.1476 72 1 130.2587 80 1 130.9859 96 1 131.9942 66 1 133.101 1926 33 134.102 194 3 135.0806 206 3 135.1166 2450 42 136.0836 140 2 136.119 260 4 136.2848 64 1 137.0033 88 1 137.0964 476 8 137.1338 80 1 138.0912 126 2 138.2439 64 1 139.1114 180 3 139.2151 70 1 139.3198 68 1 140.0679 74 1 140.2562 86 1 141.0047 66 1 141.0494 60 1 141.0864 60 1 141.15 70 1 141.2986 64 1 142.0299 80 1 142.0426 68 1 142.0497 130 2 142.0767 110 1 142.2719 84 1 142.3319 88 1 143.0741 70 1 143.0853 586 10 143.2248 64 1 144.043 60 1 144.0896 110 1 145.1013 2072 35 146.1039 270 4 146.2679 114 1 147.0778 162 2 147.1166 2278 39 148.0366 90 1 148.0872 154 2 148.1092 62 1 148.1206 410 7 149.0955 1246 21 149.1323 2416 41 150.0988 110 1 150.1352 286 4 151.0738 64 1 151.1113 278 4 151.144 86 1 151.1539 64 1 151.1804 88 1 152.0226 64 1 152.1057 166 2 152.1154 114 1 152.3153 134 2 153.031 64 1 153.0575 68 1 153.0986 100 1 153.1278 100 1 153.1477 78 1 153.3152 62 1 154.0123 76 1 154.0403 96 1 154.0719 64 1 155.0854 552 9 155.1145 72 1 156.0215 76 1 156.0649 604 10 156.0923 100 1 156.115 76 1 157.0698 136 2 157.1003 1340 23 157.1341 78 1 158.0804 2886 49 158.1026 198 3 159.0857 362 6 159.1164 5100 87 160.0226 60 1 160.1197 494 8 160.1327 122 2 160.2069 60 1 161.1322 4448 76 162.1354 534 9 162.3275 86 1 163.0468 130 2 163.1115 908 15 163.1473 1548 26 163.1816 84 1 164.0352 66 1 164.1518 170 2 165.0446 72 1 165.1271 94 1 166.0813 64 1 166.122 64 1 166.1301 94 1 166.1762 126 2 166.216 68 1 167.0435 82 1 168.0507 68 1 168.1008 146 2 168.1224 100 1 168.1358 114 1 168.162 60 1 168.2546 66 1 168.3388 66 1 168.9892 86 1 169.1005 1710 29 170.0004 114 1 170.0806 76 1 170.1064 78 1 171.0406 88 1 171.1171 1422 24 171.1633 108 1 172.0622 82 1 172.0955 206 3 172.1302 174 2 173.0958 488 8 173.1322 2494 42 173.2701 130 2 174.0998 64 1 174.1345 358 6 174.1711 112 1 175.1109 1104 18 175.1479 2846 48 176.0863 62 1 176.103 78 1 176.1161 100 1 176.1292 100 1 176.1524 408 7 177.1267 2800 48 177.1638 516 8 178.1305 408 7 178.1673 146 2 178.2503 74 1 179.0364 74 1 179.979 60 1 180.1367 60 1 181.0986 186 3 181.9872 66 1 182.0594 68 1 182.0694 78 1 182.2611 60 1 183.1168 1466 25 183.9741 66 1 184.0307 60 1 184.0965 318 5 184.1203 270 4 184.1833 70 1 185.1324 3168 54 186.073 74 1 186.1115 282 4 186.1344 340 5 186.1704 96 1 187.1114 774 13 187.1475 4276 73 187.9846 66 1 188.0577 60 1 188.1162 156 2 188.1511 526 9 188.2257 80 1 189.1274 1428 24 189.1637 2084 35 189.9908 108 1 190.0932 100 1 190.1312 258 4 190.1672 406 6 191.0951 142 2 191.1049 82 1 191.1433 1402 24 191.1676 96 1 192.1459 78 1 192.2161 64 1 193.1197 80 1 194.1144 72 1 195.0028 60 1 195.1165 234 4 195.9751 114 1 196.0464 80 1 196.0725 64 1 196.0961 168 2 196.1239 226 3 196.1439 92 1 196.3063 76 1 197.1324 1462 25 197.1721 96 1 197.2341 106 1 198.048 66 1 198.1128 294 5 198.1371 128 2 199.1479 3316 56 200.1267 174 2 200.1504 630 10 200.2692 60 1 201.1637 5574 95 202.1679 824 14 203.1425 2666 45 203.1791 1820 31 204.053 64 1 204.0813 80 1 204.145 478 8 204.1822 532 9 205.0346 72 1 205.1573 546 9 207.0388 92 1 207.1179 64 1 207.1628 104 1 207.299 64 1 207.9926 64 1 208.0022 84 1 208.1315 72 1 208.1429 72 1 208.1765 66 1 208.2954 60 1 209.133 338 5 209.1756 60 1 209.3086 114 1 210.0268 66 1 210.0379 72 1 210.0992 66 1 210.1123 658 11 210.14 164 2 211.1475 8484 145 212.1292 540 9 212.1521 1022 17 212.2156 94 1 212.2575 82 1 213.1637 4228 72 214.1663 898 15 215.1426 588 10 215.1793 10014 171 216.148 278 4 216.1826 1332 22 217.1586 1866 32 217.1941 988 16 217.9874 66 1 218.1611 208 3 218.1981 216 3 219.1744 214 3 219.2063 120 2 221.1423 70 1 221.1903 62 1 222.2886 68 1 223.1498 356 6 224.128 432 7 224.2805 74 1 225.1638 4908 84 226.1445 252 4 226.167 1206 20 226.2524 70 1 227.1794 4174 71 227.9923 62 1 228.1182 70 1 228.1821 700 12 229.1583 7458 128 229.1953 3578 61 230.1632 904 15 230.1981 540 9 231.1744 2530 43 232.1769 328 5 233.0484 60 1 233.1884 218 3 233.2184 108 1 234.1493 156 2 235.1527 60 1 235.1655 90 1 235.2766 78 1 236.1291 160 2 236.1585 78 1 236.2078 62 1 237.1621 398 6 238.1431 518 8 238.1627 70 1 239.1795 3028 51 240.1583 98 1 240.1828 722 12 241.1551 112 1 241.1945 1806 31 242.1982 408 7 243.1741 3408 58 243.2109 1956 33 243.9902 64 1 244.1775 588 10 244.2125 612 10 245.1895 1890 32 245.2094 168 2 245.9924 74 1 246.1924 128 2 246.2571 82 1 247.1772 66 1 248.2017 60 1 250.1291 62 1 250.1432 336 5 250.1672 68 1 251.1793 794 13 251.281 70 1 252.1579 906 15 252.1829 226 3 253.0618 78 1 253.158 80 1 253.1666 84 1 253.194 634 10 254.198 142 2 254.3057 68 1 255.1729 104 1 255.2117 600 10 256.1443 70 1 256.1773 72 1 256.2117 120 2 257.1893 2514 43 257.2251 130 2 258.029 92 1 258.1945 366 6 259.2032 304 5 259.228 68 1 260.1666 90 1 261.1642 62 1 262.223 64 1 263.2496 62 1 264.1577 344 5 265.1958 1814 31 266.0799 66 1 266.1746 596 10 266.2014 190 3 266.2468 62 1 267.178 132 2 267.2089 404 6 268.0229 66 1 268.1895 64 1 269.1907 318 5 270.0188 74 1 270.1135 76 1 270.2267 150 2 270.2549 86 1 270.3289 70 1 271.0095 96 1 271.2041 170 2 272.2078 74 1 273.2243 64 1 274.1804 60 1 277.0459 62 1 278.1758 930 15 278.2501 64 1 279.178 134 2 279.2104 994 17 280.005 60 1 280.1913 208 3 280.2147 258 4 281.0274 76 1 281.1949 72 1 281.2254 678 11 282.2008 104 1 282.2311 190 3 282.2526 66 1 283.2042 796 13 283.238 70 1 284.1194 76 1 284.2088 94 1 285.2197 228 3 286.2224 156 2 287.133 66 1 288.0786 68 1 288.1941 116 1 289.1823 64 1 290.1715 132 2 290.2116 62 1 291.0499 80 1 291.0672 104 1 292.1931 522 8 292.2133 102 1 292.2859 74 1 293.1984 84 1 293.2261 430 7 294.2055 122 2 294.2295 288 4 295.2417 1798 30 296.2452 302 5 296.9982 138 2 297.2215 2416 41 297.2572 2500 42 298.2257 466 8 298.2614 660 11 299.2693 72 1 299.2956 92 1 301.2154 68 1 302.2085 90 1 303.1724 98 1 304.1905 1104 18 305.1551 76 1 305.1963 286 4 306.2069 838 14 307.209 174 2 308.2268 106 1 311.2369 294 5 311.273 778 13 312.2774 212 3 313.1117 104 1 314.1201 74 1 314.1973 76 1 317.3147 76 1 318.2069 572 9 319.2096 132 2 320.2212 322 5 320.2497 102 1 321.2578 22858 392 322.2611 5246 90 323.2653 704 12 327.052 114 1 330.0518 88 1 332.1707 76 1 332.2218 524 8 333.2252 86 1 334.2304 82 1 334.9863 60 1 335.1518 60 1 339.2686 19648 337 340.2716 5038 86 343.0574 106 1 344.2223 122 2 345.3292 74 1 346.242 60 1 357.1653 92 1 357.2785 238 4 358.2394 154 2 360.3265 64 1 368.2949 130 2 369.3026 180 3 371.167 72 1 386.137 66 1 396.2874 456 7 397.2939 114 1 413.3375 60 1 414.3002 4484 76 415.303 1678 28 416.0154 76 1 416.2929 66 1 416.3065 152 2 433.2957 86 1 460.2427 60 1 //