ACCESSION: MSBNK-BGC_Munich-RP026602
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 266

CH$NAME: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE
CH$NAME: 3-Hydroxy-7,12-diketocholanoic acid
CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₆O₅
CH$EXACT_MASS: 404.2563
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CH$IUPAC: InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEBI 138389
CH$LINK: LIPIDMAPS LMST04010192
CH$LINK: PUBCHEM CID:3080560
CH$LINK: INCHIKEY MAFJMPFLJJCSTB-FQBQTYDJSA-N
CH$LINK: CHEMSPIDER 2338317
CH$LINK: COMPTOX DTXSID60965969

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.147 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 405.2631
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636
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$SPLASH: splash10-0uy0-0009000000-73e17e69cd7214a2d60d
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  81.0697 778 4
  85.0648 272 1
  91.0543 218 1
  93.0692 250 1
  95.0847 1136 7
  99.0434 1220 7
  105.0696 268 1
  107.0855 460 2
  109.1007 362 2
  113.0597 198 1
  123.0795 892 5
  145.1009 438 2
  147.1163 548 3
  149.0952 230 1
  155.0843 226 1
  158.0946 170 1
  159.1164 764 4
  161.1323 232 1
  163.1109 170 1
  167.1073 482 3
  171.1173 176 1
  173.0935 268 1
  173.1319 184 1
  175.1102 404 2
  183.1169 550 3
  185.1325 800 5
  189.0899 176 1
  191.1056 248 1
  195.1162 1866 11
  196.1199 188 1
  197.1312 896 5
  198.1363 220 1
  199.1473 884 5
  200.15 162 1
  203.1049 198 1
  205.1218 274 1
  207.1179 164 1
  209.1316 692 4
  210.1338 230 1
  211.1487 818 5
  213.1289 258 1
  215.1431 328 2
  221.1323 176 1
  223.1103 200 1
  223.1463 754 4
  224.1516 254 1
  225.1271 342 2
  226.1355 188 1
  227.1419 190 1
  229.1583 740 4
  231.1359 296 1
  235.1469 250 1
  237.1623 166 1
  241.1209 820 5
  243.1379 3166 20
  244.1416 510 3
  244.1619 212 1
  245.1494 332 2
  247.167 334 2
  249.1639 240 1
  251.1451 260 1
  251.1804 544 3
  253.1591 218 1
  255.1383 700 4
  255.2561 210 1
  256.1399 230 1
  257.1535 460 2
  257.1896 286 1
  259.1326 1474 9
  259.1697 160 1
  260.1351 302 1
  263.1813 272 1
  269.1526 1836 11
  269.1893 346 2
  270.1572 374 2
  271.1713 182 1
  271.205 450 2
  273.1595 166 1
  281.1532 202 1
  281.1899 184 1
  283.169 406 2
  284.2448 196 1
  289.2146 230 1
  291.1745 624 3
  291.2109 198 1
  293.1881 182 1
  295.1691 310 1
  297.1846 464 2
  301.2873 178 1
  305.2258 21424 135
  306.2297 3760 23
  307.2384 394 2
  309.1847 2752 17
  309.2207 302 1
  310.1461 218 1
  310.1884 448 2
  311.2 704 4
  312.2017 290 1
  315.2108 1102 6
  316.2124 242 1
  323.2366 53806 340
  324.24 11316 71
  325.2456 824 5
  329.2119 940 5
  330.2141 192 1
  332.2159 182 1
  333.2208 13544 85
  334.2251 2752 17
  334.2538 184 1
  335.2293 228 1
  341.2477 5432 34
  342.2503 1082 6
  343.2525 160 1
  351.2314 157950 999
  352.235 45042 284
  354.2401 286 1
  359.2542 316 1
  369.242 145506 920
  370.2456 39986 252
  371.2485 3692 23
  372.2505 300 1
  387.2526 98828 625
  388.256 25168 159
  389.2575 2384 15
  390.2614 240 1
  405.2635 3324 21
//