MassBank Record: RP007403



 Glycohyocholic 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: RP007403
RECORD_TITLE: Glycohyocholic 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 74

CH$NAME: Glycohyocholic acid CH$NAME: AM022340 CH$NAME: 2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO6 CH$EXACT_MASS: 465.3090 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31) CH$LINK: CAS 32747-08-3 CH$LINK: PUBCHEM CID:13955647 CH$LINK: INCHIKEY ZQYUKJFJPJDMMR-UHFFFAOYSA-N
AC$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 4.069 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 466.3164 MS$FOCUSED_ION: PRECURSOR_M/Z 466.3163 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-9888000000-970c259bf8060d24a509 PK$NUM_PEAK: 550 PK$PEAK: m/z int. rel.int. 49.0761 64 1 49.1946 68 1 53.0391 100 1 53.2838 66 1 55.0538 202 3 59.0478 160 2 61.064 72 1 66.0342 60 1 67.0537 3822 69 69.0416 82 1 69.0696 758 13 69.128 58 1 70.0978 62 1 71.0484 108 1 72.032 106 1 72.2451 72 1 75.2926 62 1 76.0387 55192 999 78.0421 266 4 78.0542 74 1 78.2921 68 1 79.0538 1206 21 79.2061 66 1 81.0696 5164 93 82.073 222 4 83.0483 230 4 83.0849 1200 21 84.0424 142 2 84.0807 112 2 85.0643 5726 103 87.268 86 1 89.32 90 1 91.0538 658 11 93.0696 3070 55 94.073 304 5 95.0852 3340 60 96.0052 98 1 96.0889 408 7 97.0633 192 3 97.1014 280 5 98.0372 88 1 98.0484 68 1 99.0405 110 1 99.0802 266 4 100.0501 76 1 100.0598 74 1 101.059 108 1 101.1047 70 1 101.1895 82 1 103.2513 90 1 104.3318 72 1 105.0693 2392 43 106.0727 216 3 107.0483 256 4 107.0856 2220 40 108.0897 414 7 108.2665 62 1 109.0654 96 1 109.1011 1498 27 110.1052 194 3 111.0814 338 6 112.9978 74 1 115.0497 70 1 115.06 70 1 115.2133 88 1 116.1061 68 1 116.1501 86 1 117.0691 304 5 117.9924 70 1 119.0374 56 1 119.0471 102 1 119.0863 870 15 119.1047 58 1 120.0554 132 2 120.0892 184 3 120.1366 66 1 121.063 118 2 121.1013 1098 19 122.0717 70 1 122.1023 206 3 122.1866 76 1 122.3255 64 1 123.08 530 9 124.0354 128 2 124.0765 68 1 124.1234 94 1 124.2397 56 1 125.0192 88 1 125.0959 312 5 126.1338 60 1 127.2423 60 1 128.0137 58 1 128.0672 66 1 129.3393 56 1 130.0505 100 1 131.0859 540 9 131.1653 68 1 131.9679 88 1 131.9804 84 1 132.0625 100 1 133.0712 66 1 133.1009 1016 18 134.1028 56 1 135.0231 62 1 135.0545 96 1 135.0758 56 1 135.1161 558 10 135.1627 58 1 135.1839 68 1 136.2062 64 1 137.0967 176 3 137.116 96 1 137.3124 60 1 137.967 76 1 139.2351 58 1 140.0269 112 2 140.1777 66 1 140.2566 82 1 140.2949 76 1 141.017 78 1 141.067 72 1 142.0523 56 1 142.0822 76 1 143.0861 470 8 144.0876 92 1 144.1599 70 1 145.1009 1032 18 145.2819 70 1 145.2937 70 1 146.1055 202 3 146.1528 210 3 146.3062 94 1 147.1163 2564 46 148.0478 76 1 148.119 438 7 148.2052 90 1 149.0331 58 1 149.0975 152 2 149.1325 1032 18 149.256 80 1 150.0981 78 1 151.1129 268 4 152.1066 60 1 152.1173 66 1 152.2116 110 1 152.9824 104 1 153.0196 68 1 153.0688 60 1 153.1242 62 1 153.2058 68 1 154.0772 76 1 154.2644 88 1 155.0857 556 10 155.3041 90 1 155.9979 58 1 156.0136 74 1 156.0649 420 7 156.0932 128 2 157.1007 1496 27 157.2467 94 1 158.0811 1854 33 158.1027 208 3 159.1163 7398 133 160.1196 948 17 160.227 92 1 161.0958 358 6 161.132 5598 101 162.1005 60 1 162.1158 98 1 162.1351 532 9 162.2174 60 1 162.2863 66 1 162.336 80 1 163.0945 120 2 163.1111 970 17 163.1474 404 7 164.1146 104 1 164.177 68 1 164.3063 60 1 164.3149 58 1 165.0601 60 1 165.0685 92 1 165.1106 82 1 165.1266 270 4 166.1401 66 1 167.0856 248 4 168.0999 56 1 168.1362 88 1 168.2057 70 1 168.9967 74 1 169.0686 62 1 169.1004 712 12 169.1878 70 1 170.1042 198 3 170.2482 92 1 171.0803 104 1 171.1165 986 17 171.2911 68 1 172.0965 174 3 172.1232 104 1 172.2764 60 1 173.0952 236 4 173.1325 3152 57 174.0299 70 1 174.1348 286 5 175.1111 1788 32 175.1478 2008 36 176.114 230 4 176.151 96 1 177.1274 1348 24 178.0148 62 1 178.1295 242 4 179.0861 132 2 179.1794 66 1 179.2564 112 2 181.0066 76 1 181.0522 62 1 182.0835 74 1 182.1101 130 2 183.0811 56 1 183.1173 756 13 184.1013 78 1 184.1176 68 1 184.1749 56 1 185.1322 4182 75 186.1066 82 1 186.1355 328 5 187.1125 574 10 187.1477 1312 23 188.0998 64 1 188.1157 102 1 188.1508 174 3 189.1269 1996 36 189.1634 416 7 189.9993 78 1 190.0273 98 1 190.1314 140 2 190.1669 86 1 191.106 60 1 191.1428 692 12 192.1109 66 1 192.1473 120 2 193.0975 94 1 193.1216 74 1 193.1588 74 1 195.0151 60 1 195.117 598 10 195.1377 74 1 196.0218 116 2 196.1258 182 3 196.3065 66 1 197.1325 1650 29 198.0224 70 1 198.0535 56 1 198.074 90 1 198.1152 170 3 198.1369 214 3 199.1479 5104 92 200.0657 78 1 200.1391 78 1 200.1512 658 11 200.2716 84 1 201.1278 420 7 201.1627 858 15 201.194 60 1 201.2628 112 2 202.132 62 1 202.1683 114 2 203.112 72 1 203.1425 552 9 203.1618 76 1 203.1797 288 5 203.2595 60 1 204.0318 98 1 204.1014 64 1 204.1475 218 3 204.1795 100 1 204.2448 76 1 204.2691 92 1 204.9939 64 1 205.1583 84 1 206.0765 60 1 206.154 84 1 207.0437 58 1 207.1093 94 1 207.1364 200 3 207.2598 94 1 208.1413 126 2 209.1325 3056 55 210.1345 334 6 210.1932 66 1 210.316 82 1 211.1475 2456 44 212.1173 56 1 212.1278 188 3 212.1535 718 12 213.1277 906 16 213.1635 4346 78 214.1302 88 1 214.1667 700 12 215.031 62 1 215.1423 892 16 215.1792 1138 20 215.3313 90 1 216.1446 194 3 216.1833 266 4 217.1582 670 12 217.1965 68 1 218.0425 112 2 218.0647 78 1 218.1616 116 2 219.1426 70 1 219.1803 62 1 220.1319 58 1 221.1325 180 3 222.1379 68 1 222.1596 104 1 223.1476 2962 53 224.1266 170 3 224.1519 634 11 224.25 92 1 225.1242 134 2 225.1647 2138 38 226.0969 56 1 226.1417 214 3 226.1674 370 6 227.1425 3394 61 227.1802 2250 40 228.1468 482 8 228.1827 322 5 228.2092 62 1 229.1581 1398 25 229.1941 158 2 230.0232 80 1 230.0908 86 1 230.1618 236 4 231.0053 62 1 231.0163 62 1 231.1744 642 11 231.1961 84 1 231.204 94 1 232.1769 148 2 233.1899 72 1 233.984 58 1 234.9909 68 1 235.1464 292 5 236.1177 88 1 236.1303 126 2 236.1537 186 3 237.1628 1808 32 237.9907 72 1 238.144 694 12 238.1654 166 3 238.2131 62 1 239.1491 188 3 239.1789 1856 33 240.1612 162 2 240.1836 514 9 241.0625 112 2 241.1582 1774 32 241.1953 1100 19 241.994 58 1 242.1642 194 3 242.1964 200 3 243.151 64 1 243.1731 798 14 243.2145 96 1 244.1228 58 1 244.1753 102 1 244.1852 76 1 245.0474 80 1 245.1549 106 1 245.188 114 2 245.9781 96 1 247.1701 112 2 248.127 58 1 248.1651 62 1 249.0936 80 1 249.1641 860 15 250.1426 860 15 250.1685 176 3 251.1446 114 2 251.1793 944 17 252.0947 78 1 252.1595 512 9 252.1861 1178 21 252.2101 108 1 253.1613 140 2 253.1949 1280 23 254.199 438 7 254.2614 106 1 255.1736 1290 23 255.2099 368 6 256.1765 154 2 256.2123 78 1 256.9991 66 1 257.1881 382 6 258.1034 60 1 258.1932 76 1 258.2645 64 1 259.1678 94 1 259.2057 138 2 261.1824 72 1 262.0355 64 1 262.2417 70 1 263.1797 1388 25 264.0789 72 1 264.1592 744 13 264.1836 406 7 264.2637 72 1 265.164 218 3 265.1954 374 6 266.1636 60 1 266.1748 98 1 266.1982 80 1 267.1762 384 6 267.2098 404 7 268.2137 62 1 269.1898 618 11 270.0188 62 1 270.0533 64 1 270.1972 516 9 270.2852 78 1 271.2065 516 9 272.1158 96 1 272.2104 104 1 272.2579 70 1 273.145 114 2 273.1852 106 1 273.2625 98 1 273.9928 70 1 275.0905 64 1 275.3207 72 1 276.0886 56 1 276.1454 76 1 276.2581 106 1 277.1943 1024 18 278.1764 114 2 278.1988 324 5 279.2102 252 4 280.2133 56 1 281.0743 76 1 281.1592 68 1 281.1884 786 14 281.2269 138 2 281.2465 80 1 282.1941 236 4 283.2052 252 4 283.2391 190 3 284.1927 84 1 284.2504 66 1 287.0453 60 1 287.206 88 1 288.0087 64 1 288.127 64 1 288.1588 56 1 289.1392 76 1 290.1794 90 1 290.2004 84 1 291.2112 536 9 292.1858 144 2 292.2125 196 3 292.9892 74 1 293.1993 120 2 293.2258 1044 18 294.2321 200 3 295.1036 114 2 295.2062 616 11 295.2417 2156 39 296.2065 94 1 296.2459 358 6 297.222 296 5 297.2566 84 1 298.1781 64 1 299.1993 64 1 299.2381 88 1 299.2972 76 1 301.246 78 1 302.1717 62 1 304.191 300 5 304.2189 258 4 305.0119 64 1 306.2536 100 1 307.2411 668 12 308.2478 182 3 308.3101 62 1 309.2223 500 9 309.2572 3586 64 310.135 64 1 310.2255 90 1 310.2602 984 17 311.2349 92 1 311.2638 76 1 311.9938 56 1 313.2196 90 1 313.2525 180 3 316.1971 96 1 318.0015 72 1 318.2056 82 1 319.2417 18136 328 320.245 4472 80 321.2475 282 5 322.2564 86 1 325.2523 958 17 325.2869 66 1 326.2621 328 5 327.2151 62 1 327.269 678 12 328.2709 88 1 328.3118 58 1 330.3138 84 1 331.9746 92 1 332.2226 94 1 332.3218 60 1 333.2187 106 1 335.2254 60 1 336.2376 78 1 337.2524 26010 470 338.255 7476 135 339.2585 650 11 340.2752 58 1 342.2081 84 1 344.2241 56 1 346.2137 68 1 349.2026 70 1 353.2517 60 1 355.2636 9904 179 356.2662 2284 41 357.2681 262 4 366.2775 94 1 370.2325 88 1 371.2343 98 1 373.2739 224 4 374.272 124 2 384.2901 118 2 394.2766 176 3 395.2773 72 1 400.2849 378 6 402.2953 76 1 409.1861 72 1 412.2853 3984 72 413.2876 1620 29 414.2906 166 3 422.2446 64 1 424.1085 78 1 430.294 1016 18 430.9795 68 1 431.2965 278 5 432.2932 64 1 453.2292 108 1 //