MassBank Record: RP008003



 3?-Hydroxy-7 Ketolithocholic 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: RP008003
RECORD_TITLE: 3?-Hydroxy-7 Ketolithocholic 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 80

CH$NAME: 3?-Hydroxy-7 Ketolithocholic Acid CH$NAME: 4651-67-6 CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 CH$LINK: CAS 4651-67-6 CH$LINK: CHEBI 82679 CH$LINK: LIPIDMAPS LMST04010150 CH$LINK: PUBCHEM CID:444262 CH$LINK: INCHIKEY DXOCDBGWDZAYRQ-AURDAFMXSA-N CH$LINK: CHEMSPIDER 392247
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$CHROMATOGRAPHY: RETENTION_TIME 4.972 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 781.5609 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$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$SPLASH: splash10-053s-6951000000-97165d9d80477600d530 PK$NUM_PEAK: 463 PK$PEAK: m/z int. rel.int. 49.0077 96 4 63.1747 50 2 68.01 36 1 71.0857 60 3 72.1716 40 2 73.0281 62 3 74.072 44 2 77.0382 704 36 77.2118 46 2 78.0422 50 2 78.234 40 2 79.0537 5838 301 79.9887 42 2 81.0694 19354 999 83.0486 2328 120 83.0849 4466 230 84.0522 254 13 84.1723 40 2 85.0642 4008 206 87.0685 64 3 89.0014 44 2 89.9974 38 1 91.0539 3788 195 92.0572 506 26 93.0695 10436 538 94.0143 36 1 94.0366 42 2 94.0729 460 23 94.2143 50 2 95.0486 996 51 95.0852 15442 797 96.0419 62 3 96.0884 1208 62 97.0643 1568 80 97.1007 774 39 98.0361 68 3 99.0437 1728 89 99.0805 174 8 100.0483 102 5 100.2604 68 3 101.0592 1892 97 103.0545 66 3 105.0697 7200 371 106.0727 438 22 106.2296 50 2 107.0489 382 19 107.0851 7528 388 108.0888 400 20 109.0642 1774 91 109.1012 4384 226 110.0475 42 2 110.0692 154 7 110.1044 688 35 111.0807 1234 63 112.112 42 2 113.0967 42 2 115.0147 78 4 115.0617 90 4 115.0753 96 4 116.0627 86 4 118.0738 102 5 119.0585 180 9 119.0853 3084 159 120.0886 282 14 121.0647 522 26 121.1003 2962 152 122.1054 290 14 123.0327 36 1 123.0807 688 35 123.1169 414 21 123.1374 40 2 123.2328 96 4 125.0384 60 3 125.0955 336 17 126.1003 36 1 127.0754 478 24 129.0699 282 14 130.0134 64 3 130.0774 130 6 131.0853 1380 71 132.0895 252 13 132.2445 38 1 133.1005 1480 76 133.1232 96 4 134.1774 42 2 135.0411 56 2 135.0794 384 19 135.1172 910 46 136.0182 36 1 136.1205 80 4 136.1559 54 2 136.1821 36 1 137.0546 46 2 137.0965 480 24 137.1315 48 2 139.0382 66 3 139.1126 70 3 140.0434 104 5 140.1765 42 2 140.9957 44 2 141.0862 70 3 141.2776 78 4 143.0855 904 46 143.2211 46 2 144.0516 46 2 144.0885 406 20 145.1011 2836 146 146.1042 338 17 147.0806 418 21 147.1168 2558 132 148.0128 78 4 148.0226 124 6 148.1203 384 19 149.0591 58 2 149.0961 390 20 149.1318 884 45 149.2467 46 2 149.9976 48 2 151.0509 54 2 151.0718 52 2 151.1116 712 36 151.1688 40 2 152.0489 72 3 152.1977 58 2 153.0414 50 2 153.052 54 2 153.0669 44 2 153.0922 176 9 154.1931 80 4 154.2657 86 4 154.9857 114 5 155.0255 86 4 155.0851 700 36 156.0312 118 6 156.0673 38 1 156.0902 256 13 157.1007 2904 149 158.0359 42 2 158.1044 368 18 159.1165 6490 334 160.0066 42 2 160.0871 66 3 160.1204 740 38 161.0951 524 27 161.1322 3118 160 162.1013 96 4 162.1375 336 17 163.0186 76 3 163.111 1056 54 163.148 162 8 164.1067 66 3 164.1168 152 7 165.0709 156 8 165.0922 78 4 165.1269 1250 64 165.9885 46 2 166.0722 62 3 166.0934 84 4 166.1313 120 6 167.0842 136 7 167.1073 102 5 168.0687 50 2 168.0903 112 5 169.0229 42 2 169.1006 726 37 169.1439 50 2 169.1817 62 3 170.0139 78 4 170.106 186 9 171.0791 264 13 171.1161 1860 96 173.1322 4058 209 174.0999 40 2 174.1355 532 27 175.111 968 49 175.148 1142 58 176.1528 178 9 176.1644 88 4 176.201 54 2 177.0893 110 5 177.1271 974 50 178.0765 44 2 178.1299 64 3 179.0083 52 2 179.0586 54 2 179.0853 66 3 179.1035 80 4 180.0907 68 3 181.0034 36 1 181.1003 440 22 181.1217 190 9 182.1067 100 5 182.1247 66 3 183.116 1110 57 184.0755 44 2 184.122 188 9 184.1684 42 2 185.096 242 12 185.1322 3660 188 186.0664 56 2 186.0776 114 5 186.0907 64 3 186.1042 62 3 186.1368 494 25 187.1482 1866 96 187.9748 104 5 188.1142 68 3 188.1507 268 13 188.1897 38 1 189.1268 1020 52 190.1328 144 7 190.1683 116 5 191.0076 52 2 191.0335 62 3 191.1426 878 45 192.0825 40 2 193.0775 64 3 193.1023 48 2 193.122 208 10 194.0906 48 2 194.1053 56 2 194.1138 74 3 195.117 844 43 195.1368 198 10 196.1584 50 2 197.0956 76 3 197.1319 1288 66 198.0919 54 2 198.1373 226 11 199.1474 6270 323 200.117 114 5 200.1509 1004 51 200.2385 70 3 201.1273 308 15 201.1632 1204 62 202.1309 90 4 202.1686 162 8 203.1423 1214 62 203.1787 252 13 204.1482 198 10 204.1621 50 2 205.1221 200 10 205.1589 116 5 206.0224 38 1 206.1269 52 2 207.118 82 4 207.1371 578 29 207.1583 42 2 207.1813 48 2 208.1086 88 4 208.1253 194 10 208.1821 42 2 209.1312 2206 113 210.1359 270 13 211.1477 1858 95 212.1181 124 6 212.1501 386 19 213.1268 394 20 213.1633 4458 230 214.0493 52 2 214.1671 694 35 215.1425 586 30 215.1792 1070 55 216.1459 118 6 216.1818 190 9 217.1582 1472 75 217.1953 104 5 220.1235 40 2 220.1418 60 3 221.1183 58 2 221.1332 122 6 221.1542 108 5 222.1446 36 1 222.2202 56 2 223.147 2580 133 224.1507 550 28 224.1722 42 2 225.1507 96 4 225.1637 1596 82 226.0938 36 1 226.1484 38 1 226.1662 398 20 227.1428 2156 111 227.1787 2420 124 228.0545 70 3 228.148 376 19 228.1821 572 29 229.1593 1102 56 229.1928 152 7 230.1618 290 14 231.0425 58 2 231.1736 816 42 232.1213 76 3 232.177 164 8 232.2377 38 1 233.0683 74 3 233.1528 210 10 235.147 272 14 235.1686 256 13 236.1452 68 3 236.1712 52 2 237.1632 1074 55 238.1453 76 3 238.1699 248 12 238.2487 38 1 239.1405 76 3 239.179 1338 69 240.1816 400 20 240.2447 40 2 241.1583 1826 94 241.1935 1040 53 241.2134 122 6 242.102 38 1 242.1631 622 32 242.1975 204 10 242.2225 42 2 243.1082 52 2 243.1737 980 50 245.1529 516 26 245.189 872 45 245.2255 46 2 246.1569 170 8 246.1949 156 8 246.3005 40 2 247.1683 1036 53 247.2025 118 6 248.1543 120 6 248.1715 192 9 248.2153 90 4 249.1651 484 24 250.1639 140 7 251.1435 46 2 251.1793 670 34 252.1868 124 6 253.1454 66 3 254.2022 1378 71 255.0015 80 4 255.174 526 27 255.2092 690 35 256.1791 228 11 256.2121 126 6 257.153 94 4 257.1893 446 23 257.2123 40 2 258.1971 54 2 259.0838 42 2 259.1688 620 32 259.2079 86 4 260.1318 38 1 260.1719 66 3 260.247 38 1 261.1411 118 6 261.1637 82 4 261.1864 550 28 262.1885 70 3 263.1799 1078 55 263.1995 90 4 264.1844 290 14 265.1919 290 14 266.1943 44 2 267.1746 150 7 267.2085 108 5 268.1814 98 5 268.2133 56 2 269.1301 50 2 269.1908 306 15 269.2264 50 2 270.13 44 2 270.1946 96 4 270.265 44 2 271.065 38 1 271.2061 90 4 272.2145 46 2 273.1838 304 15 274.1897 304 15 275.0117 62 3 275.1792 50 2 276.2037 44 2 277.011 36 1 277.1607 56 2 277.1953 432 22 278.195 92 4 279.2089 162 8 280.1806 46 2 280.2148 182 9 281.1059 60 3 282.193 48 2 282.2334 58 2 283.1942 108 5 283.2734 50 2 284.1639 56 2 284.1883 36 1 287.2011 204 10 289.1955 84 4 289.2182 82 4 290.2016 72 3 291.0952 56 2 291.2109 134 6 292.2172 62 3 293.1349 46 2 293.1893 38 1 293.2273 150 7 293.2467 36 1 294.1925 62 3 294.229 122 6 295.2057 506 26 295.2412 604 31 295.9769 48 2 296.211 128 6 296.241 162 8 297.0881 56 2 297.2215 124 6 299.2387 50 2 299.2633 44 2 300.2107 152 7 300.241 66 3 301.2135 134 6 303.2088 38 1 304.2165 192 9 304.2361 44 2 305.2568 42 2 306.0084 44 2 307.1353 48 2 308.1762 60 3 309.2199 456 23 309.2576 714 36 310.2274 134 6 310.2631 152 7 311.2635 46 2 312.274 64 3 312.991 60 3 313.0595 36 1 313.2141 138 7 313.2556 142 7 314.2054 46 2 314.222 68 3 317.0491 36 1 317.2266 90 4 318.1273 46 2 318.1907 44 2 319.2422 3878 200 320.2451 940 48 320.2664 96 4 321.2488 128 6 322.2247 106 5 325.0634 36 1 326.2231 40 2 327.2304 154 7 329.2406 56 2 335.0825 48 2 337.2524 5230 269 338.2554 1030 53 339.2457 66 3 340.2379 62 3 341.2423 36 1 345.2778 58 2 353.2427 96 4 355.2624 3542 182 356.2665 1098 56 357.2689 242 12 373.2694 44 2 373.281 64 3 380.076 48 2 //