MassBank Record: RP007303



 Glycolithocholic 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: RP007303
RECORD_TITLE: Glycolithocholic 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 73

CH$NAME: Glycolithocholic acid CH$NAME: AC1N3NBH CH$NAME: 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO4 CH$EXACT_MASS: 433.3192 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C CH$IUPAC: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) CH$LINK: CAS 474-74-8 CH$LINK: PUBCHEM CID:4067466 CH$LINK: INCHIKEY XBSQTYHEGZTYJE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3282711
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$CHROMATOGRAPHY: RETENTION_TIME 5.455 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 434.3265 MS$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$SPLASH: splash10-004i-9432000000-b87083e4bae22703c9db PK$NUM_PEAK: 267 PK$PEAK: m/z int. rel.int. 57.0694 272 4 60.0082 124 1 64.2188 98 1 65.0104 70 1 67.0539 8374 126 69.0695 2412 36 71.0485 230 3 71.0855 176 2 71.201 76 1 76.0388 66200 999 77.1053 96 1 78.0425 208 3 79.054 2380 35 81.0694 18068 272 82.0729 1072 16 83.0496 364 5 83.0853 3394 51 85.0645 12474 188 86.1544 72 1 91.0537 1312 19 92.0579 194 2 93.0693 5158 77 94.0729 290 4 95.0853 10798 162 96.0895 762 11 97.0643 396 5 97.1008 888 13 99.0797 498 7 101.0951 88 1 105.0698 2840 42 106.0727 118 1 107.0852 6170 93 108.0887 520 7 109.0644 264 3 109.1011 4414 66 110.1043 698 10 111.0806 596 8 111.1172 178 2 112.0765 126 1 112.0838 124 1 112.2058 88 1 113.0561 80 1 113.0958 224 3 114.0542 148 2 114.1833 90 1 117.0704 290 4 118.0768 78 1 119.0846 1888 28 120.089 162 2 121.1013 2780 41 123.1171 1026 15 125.0951 268 4 127.0849 92 1 129.075 82 1 129.9891 68 1 130.05 90 1 131.0846 568 8 131.3308 76 1 132.1375 80 1 132.2073 110 1 133.1015 1228 18 134.1775 86 1 134.305 136 2 135.0815 184 2 135.1162 1826 27 136.1216 490 7 137.0546 118 1 137.0812 76 1 137.0959 108 1 137.1325 176 2 138.2347 80 1 139.1096 92 1 142.071 92 1 143.0851 234 3 145.1013 1160 17 146.1035 216 3 147.1165 2536 38 148.1192 202 3 148.2635 68 1 149.0943 314 4 149.1321 1806 27 150.1371 188 2 151.1127 474 7 151.2414 78 1 152.025 70 1 152.1074 136 2 152.2953 78 1 155.0567 100 1 155.0856 128 1 157.0747 86 1 157.1005 776 11 158.0805 844 12 158.1043 168 2 159.116 3464 52 160.121 482 7 161.1317 4002 60 162.1349 362 5 163.1112 804 12 163.1478 1672 25 164.1173 226 3 164.1517 252 3 165.1282 444 6 166.2275 86 1 169.1546 68 1 171.1167 890 13 172.1191 110 1 173.1322 2612 39 173.9806 68 1 174.1358 250 3 175.1102 148 2 175.1479 2268 34 176.0416 96 1 176.1169 78 1 176.1512 162 2 176.1633 102 1 177.1267 2272 34 177.1635 828 12 178.1318 174 2 179.1422 358 5 180.0806 98 1 180.1376 70 1 180.2661 68 1 181.0247 72 1 182.0905 78 1 182.2464 96 1 183.0233 72 1 185.0681 92 1 185.0992 108 1 185.1322 1518 22 186.1106 76 1 186.1345 112 1 187.1476 3032 45 188.1507 658 9 189.1262 144 2 189.1632 2592 39 190.167 378 5 191.1423 916 13 191.181 252 3 193.1582 68 1 197.0484 68 1 197.1324 214 3 198.0876 82 1 198.1109 120 1 199.1477 2020 30 199.2182 126 1 200.136 116 1 200.1512 402 6 201.1633 3426 51 202.1673 876 13 203.1431 212 3 203.1786 2008 30 204.1846 228 3 205.1577 572 8 205.1942 108 1 206.1632 138 2 207.9963 102 1 210.1116 78 1 211.1446 78 1 211.1555 68 1 212.1279 128 1 213.1635 6310 95 214.166 1160 17 214.2955 70 1 215.179 4530 68 216.1816 488 7 216.206 108 1 217.1585 274 4 217.1944 1764 26 218.1629 118 1 218.1979 360 5 219.1732 650 9 219.2106 70 1 220.1789 100 1 221.1891 138 2 221.2355 92 1 222.2049 92 1 224.126 70 1 225.1641 196 2 226.1418 110 1 227.1786 4576 69 228.1819 882 13 229.1942 2810 42 230.1974 568 8 231.1732 982 14 231.2102 406 6 232.1773 244 3 233.082 86 1 233.1913 288 4 233.2669 72 1 236.1272 144 2 237.1335 76 1 238.1419 102 1 239.1798 502 7 239.2311 72 1 240.1607 102 1 240.1834 74 1 241.1953 4902 73 242.0911 72 1 242.1973 866 13 243.0981 70 1 243.2109 1246 18 244.1808 88 1 244.2154 182 2 245.1888 896 13 245.2255 142 2 246.1929 232 3 247.2045 466 7 248.215 70 1 250.1384 156 2 252.1575 238 3 253.1939 1234 18 254.1763 148 2 254.1996 164 2 254.2307 86 1 255.2101 1326 20 256.2153 330 4 257.1884 106 1 257.2266 588 8 259.2054 648 9 259.2261 84 1 261.2095 104 1 266.1726 82 1 267.1033 108 1 267.2102 1598 24 268.2144 262 3 269.2267 436 6 270.231 80 1 271.2072 214 3 271.2442 92 1 273.2187 112 1 274.2291 68 1 277.161 76 1 277.2392 82 1 280.1908 118 1 281.2257 538 8 282.2276 128 1 283.2404 324 4 285.2218 486 7 285.2553 110 1 286.2282 92 1 295.2453 252 3 297.2588 390 5 299.2346 140 2 299.2725 380 5 299.2908 76 1 300.2384 178 2 300.2762 296 4 306.2096 88 1 307.2057 78 1 308.2239 94 1 308.2497 102 1 313.2514 136 2 313.2901 100 1 322.2332 68 1 323.2728 18348 276 324.2758 4404 66 334.2462 116 1 335.161 70 1 341.2839 8200 123 342.2867 2358 35 343.2892 144 2 360.2512 68 1 370.3129 140 2 371.3154 110 1 398.3042 100 1 416.3159 812 12 417.32 222 3 //