MassBank Record: RP008203



 Glycohyodeoxycholic 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: RP008203
RECORD_TITLE: Glycohyodeoxycholic 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 82

CH$NAME: Glycohyodeoxycholic acid CH$NAME: SCHEMBL1654508 CH$NAME: 2-[4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO5 CH$EXACT_MASS: 449.3141 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) CH$LINK: CAS 13042-33-6 CH$LINK: PUBCHEM CID:13955650 CH$LINK: INCHIKEY SPOIYSFQOFYOFZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10444428
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$CHROMATOGRAPHY: RETENTION_TIME 4.231 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3212 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$SPLASH: splash10-009i-0973000000-f31a1c613ac5bc103af0 PK$NUM_PEAK: 572 PK$PEAK: m/z int. rel.int. 48.0442 42 6 48.1747 44 6 52.2758 36 5 52.3 44 6 53.9974 42 6 54.0082 42 6 56.1562 90 14 58.1719 42 6 59.2371 42 6 63.2552 60 9 64.0512 42 6 64.3121 66 10 65.1169 38 6 68.0104 36 5 68.1408 66 10 68.213 52 8 68.2378 82 12 71.0008 42 6 71.2006 102 16 76.0035 66 10 78.2923 78 12 80.1281 38 6 81.0909 96 15 81.3019 38 6 86.3424 76 12 87.1952 48 7 87.3043 42 6 90.1845 56 8 91.9892 48 7 92.1051 80 12 92.2381 104 16 94.0001 56 8 95.1067 40 6 96.0283 58 9 96.0408 58 9 96.0902 36 5 97.0008 84 13 98.0803 44 6 98.1513 40 6 99.0102 60 9 99.065 52 8 99.0814 44 6 99.2536 44 6 101.0139 52 8 101.0383 74 11 101.0943 38 6 101.174 38 6 102.2801 58 9 103.0837 42 6 103.1239 58 9 104.1067 54 8 104.1635 38 6 105.0793 66 10 105.1265 42 6 105.1376 36 5 106.1111 74 11 106.3466 80 12 107.0366 50 7 108.3259 38 6 109.049 80 12 109.1211 46 7 109.2383 68 10 112.019 42 6 112.2477 52 8 112.2847 72 11 112.2969 50 7 113.0967 72 11 113.1982 68 10 113.2266 38 6 113.3048 48 7 113.3195 60 9 115.0044 38 6 115.0734 50 7 116.1628 38 6 116.3439 70 11 117.0753 44 6 117.2778 88 13 117.9888 46 7 119.1172 52 8 119.3307 98 15 119.9849 38 6 120.0408 36 5 120.0867 74 11 120.1725 50 7 121.0741 46 7 121.2021 42 6 121.2771 64 10 122.0463 68 10 122.3038 64 10 122.3261 46 7 122.99 56 8 123.3117 36 5 123.9979 96 15 124.0193 42 6 125.1078 60 9 126.1397 38 6 126.1846 80 12 126.2073 42 6 127.2638 44 6 128.0218 206 32 128.1647 52 8 129.0901 40 6 129.2095 50 7 129.3231 44 6 131.0535 60 9 131.0723 46 7 132.2542 64 10 132.311 36 5 133.1003 36 5 133.1088 50 7 133.1954 74 11 134.0228 38 6 134.0547 50 7 134.1136 60 9 135.198 58 9 137.0464 38 6 138.1341 100 15 138.2264 96 15 139.0242 44 6 139.0598 48 7 139.0868 72 11 140.1546 44 6 140.2017 60 9 140.2227 42 6 141.005 48 7 141.0752 100 15 142.0811 58 9 142.1915 44 6 143.061 100 15 143.085 284 44 143.9924 62 9 144.0943 94 14 144.1023 56 8 144.1237 42 6 144.2175 54 8 145.0692 78 12 145.1009 1178 186 145.2049 88 13 146.1042 72 11 146.1755 46 7 147.0803 142 22 147.1166 1750 276 148.1191 262 41 149.0197 70 11 149.063 58 9 149.0953 332 52 149.1205 64 10 149.1317 1058 167 149.9775 82 12 150.0094 36 5 150.1259 66 10 150.1352 302 47 150.186 42 6 150.2548 42 6 151.0834 44 6 151.1116 318 50 152.0501 88 13 152.1057 94 14 152.2217 72 11 153.0687 80 12 153.0898 44 6 153.258 50 7 153.9929 50 7 154.0356 36 5 154.0665 40 6 154.079 94 14 154.1098 38 6 154.1552 52 8 155.0864 398 62 155.1504 40 6 155.2365 40 6 155.2594 40 6 155.985 86 13 156.0064 92 14 156.0647 478 75 156.0945 140 22 156.1117 44 6 157.0284 48 7 157.1007 944 149 158.0161 102 16 158.0316 166 26 158.0809 1204 190 158.1052 178 28 159.1167 3212 508 160.0857 84 13 160.1202 452 71 160.1322 100 15 160.2017 62 9 160.3011 70 11 161.0949 416 65 161.1325 4194 663 162.1358 626 99 162.1824 56 8 163.0037 100 15 163.1118 1150 181 163.1485 934 147 163.2183 94 14 164.1017 62 9 164.1535 144 22 164.2597 52 8 165.0328 48 7 165.1269 188 29 165.1821 36 5 165.9934 72 11 166.0052 38 6 166.0356 56 8 166.0725 38 6 167.0455 38 6 167.1022 42 6 167.2729 60 9 168.073 62 9 168.2292 68 10 169.0024 46 7 169.0712 74 11 169.1016 326 51 169.1169 46 7 170.1078 52 8 171.1164 1184 187 172.0957 256 40 172.1223 148 23 173.132 2234 353 174.1355 360 56 175.111 1000 158 175.1479 3666 579 176.0479 44 6 176.1525 478 75 177.1272 2418 382 178.0607 50 7 178.1294 390 61 178.2486 104 16 179.1312 62 9 179.1412 218 34 180.0246 66 10 180.2859 62 9 181.1043 96 15 181.216 36 5 182.012 40 6 182.1062 36 5 182.1159 50 7 182.1539 50 7 182.2817 36 5 183.1169 902 142 183.2174 130 20 184.0832 62 9 184.098 208 32 184.1181 208 32 185.1319 2908 459 185.9903 40 6 186.0036 58 9 186.1117 134 21 186.1358 240 37 187.1117 210 33 187.1477 1914 302 187.1694 110 17 188.0537 54 8 188.1512 242 38 189.1258 1330 210 189.1634 942 148 189.9932 46 7 190.1307 138 21 190.1674 132 20 191.0732 52 8 191.1426 1004 158 192.0988 44 6 192.1827 38 6 192.283 42 6 193.0999 38 6 193.1604 96 15 194.074 44 6 194.0905 38 6 194.1073 76 12 195.0889 44 6 195.1227 88 13 195.2971 36 5 196.0241 64 10 196.1245 190 30 196.1715 88 13 197.0565 56 8 197.0894 40 6 197.1328 774 122 198.0678 148 23 198.0783 40 6 198.1133 202 31 198.135 124 19 198.3141 46 7 199.1472 1894 299 200.0945 38 6 200.1525 292 46 200.2236 40 6 200.2798 44 6 201.1636 4250 672 202.1193 58 9 202.134 38 6 202.1544 84 13 202.1663 534 84 203.1427 1290 204 203.1796 676 106 204.1465 298 47 204.1639 60 9 204.1868 98 15 205.1102 48 7 205.1582 526 83 205.2601 84 13 206.0192 74 11 206.0797 60 9 206.091 42 6 206.1128 50 7 206.1617 82 12 207.233 48 7 207.9873 66 10 208.1689 58 9 208.2644 48 7 208.9981 70 11 209.0387 42 6 209.1065 48 7 209.1316 198 31 209.2147 46 7 209.3139 50 7 210.0288 46 7 210.1137 224 35 210.1399 124 19 211.1483 1828 289 212.1288 364 57 212.1515 440 69 213.164 1982 313 213.1866 100 15 214.0118 36 5 214.0204 62 9 214.0404 52 8 214.1158 50 7 214.1672 424 67 214.2754 40 6 215.143 446 70 215.1794 3560 563 216.0214 60 9 216.1344 36 5 216.1457 98 15 216.1827 382 60 216.2687 56 8 217.1584 1024 161 217.1956 334 52 218.162 128 20 219.1764 92 14 220.3173 80 12 223.007 134 21 223.1497 196 31 224.0982 54 8 224.128 418 66 224.1532 132 20 224.2571 42 6 225.1638 1170 185 226.0118 50 7 226.1431 328 51 226.168 412 65 227.1404 122 19 227.1789 1094 173 228.1613 56 8 228.1819 302 47 229.0336 74 11 229.1587 1358 214 229.1938 742 117 230.1257 42 6 230.1976 286 45 231.1733 572 90 231.2021 98 15 231.2406 68 10 231.9771 44 6 232.1804 154 24 233.0417 62 9 233.1886 44 6 233.2226 108 17 234.1481 70 11 236.1273 48 7 237.1633 166 26 238.0255 40 6 238.1462 514 81 238.1645 50 7 239.148 102 16 239.1796 1972 311 240.1592 54 8 240.1827 562 88 241.1959 1080 170 242.0194 74 11 242.1998 332 52 242.2971 38 6 243.1725 790 124 243.2105 630 99 243.2986 42 6 244.0006 72 11 244.0232 90 14 244.1793 258 40 244.2131 154 24 245.1862 144 22 245.2805 66 10 246.1418 162 25 246.197 94 14 246.3362 96 15 247.0824 42 6 247.1194 74 11 247.2006 52 8 248.2128 36 5 249.1696 54 8 250.1481 134 21 251.1829 150 23 252.1585 456 72 252.1827 150 23 253.0683 36 5 253.1476 52 8 253.1607 82 12 253.1944 386 61 253.2142 50 7 253.9712 70 11 254.2027 270 42 255.1094 90 14 255.2098 476 75 256.1831 56 8 257.1903 864 136 257.2179 58 9 258.1932 312 49 259.1947 94 14 259.2056 218 34 259.2759 66 10 260.2138 66 10 261.1809 52 8 264.158 262 41 264.1814 50 7 264.2744 66 10 265.053 46 7 265.1396 46 7 265.1639 46 7 265.195 918 145 266.1266 40 6 266.1761 138 21 266.1962 292 46 266.2417 46 7 266.9813 58 9 267.1796 44 6 267.204 118 18 268.1738 50 7 268.2104 54 8 269.1916 94 14 269.2268 90 14 270.2001 62 9 270.2347 40 6 271.0517 40 6 271.0757 40 6 271.2049 122 19 272.0443 38 6 272.2224 90 14 273.2219 262 41 274.0442 38 6 274.0564 74 11 274.1091 84 13 274.2246 72 11 276.0329 38 6 277.2131 94 14 278.1289 48 7 278.1764 204 32 279.173 62 9 279.2108 502 79 280.1877 118 18 280.2137 178 28 281.2249 194 30 282.0283 66 10 282.2029 40 6 282.2334 54 8 283.0771 36 5 283.1904 92 14 283.2059 260 41 283.2361 42 6 283.2846 36 5 284.2072 42 6 285.2228 98 15 286.2044 118 18 289.3431 40 6 290.1759 68 10 292.1896 132 20 292.2193 78 12 293.2238 296 46 294.2043 54 8 294.2291 40 6 295.0476 50 7 295.2416 250 39 296.0295 50 7 296.1965 52 8 296.247 110 17 297.2206 228 36 297.2572 562 88 298.2217 82 12 298.2625 216 34 299.2503 52 8 299.2612 80 12 299.9957 40 6 302.2563 60 9 304.1898 260 41 305.1924 44 6 305.3206 70 11 306.0149 68 10 306.2042 188 29 307.2139 56 8 307.3369 54 8 308.2 56 8 308.2232 48 7 311.2351 138 21 311.2749 236 37 311.3067 38 6 312.2454 50 7 313.0038 38 6 313.2465 72 11 313.2785 38 6 314.2063 56 8 314.2189 36 5 315.2709 38 6 318.2093 102 16 319.0532 36 5 319.2423 40 6 320.1589 50 7 320.2098 54 8 320.2226 60 9 320.2477 70 11 320.3292 44 6 321.2574 6252 988 322.0298 76 12 322.2032 88 13 322.243 64 10 322.26 1278 202 323.0384 36 5 323.2678 224 35 324.133 46 7 324.2438 56 8 325.1249 46 7 327.1792 40 6 329.3219 50 7 331.0405 86 13 332.2132 50 7 332.2295 140 22 333.2257 64 10 334.233 196 31 335.2475 112 17 335.3244 66 10 339.2687 6316 999 340.0867 94 14 340.2706 1202 190 341.0649 50 7 341.257 36 5 341.2723 342 54 342.0659 88 13 342.1915 48 7 344.2186 70 11 346.2422 40 6 348.2492 46 7 357.0527 66 10 357.2649 70 11 357.2807 160 25 358.2374 46 7 358.2507 38 6 358.2834 86 13 359.2161 44 6 361.3453 40 6 378.2848 68 10 385.3458 78 12 396.2914 94 14 397.2977 112 17 398.0503 44 6 406.2883 50 7 408.1605 40 6 413.3442 40 6 414.2986 1076 170 415.3021 392 62 416.3087 124 19 436.2808 84 13 446.3146 56 8 //