ACCESSION: MSBNK-BGC_Munich-RP026902
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-6_7-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 269

CH$NAME: 5?-CHOLANIC ACID-3?-OL-6_7-DIONE
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₆O₅
CH$EXACT_MASS: 404.2563
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CH$IUPAC: InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1
CH$LINK: INCHIKEY FRIRHJVKXFYECW-ZTERCDMUSA-N
CH$LINK: CHEMSPIDER 21403088
CH$LINK: PUBCHEM CID:137333800

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$CHROMATOGRAPHY: RETENTION_TIME 4.983 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 405.2627
MS$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$SPLASH: splash10-0udi-0009000000-7cc6e255dd447a889b9e
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  85.0648 134 1
  99.0433 132 1
  99.0799 1092 8
  105.0705 160 1
  119.0852 260 2
  123.0815 160 1
  135.9865 136 1
  145.1 180 1
  149.0947 174 1
  157.1094 140 1
  159.116 154 1
  160.0689 156 1
  163.1101 158 1
  165.9938 134 1
  171.08 172 1
  171.1184 242 1
  173.0955 482 3
  173.133 278 2
  175.0753 138 1
  175.1111 1438 11
  175.1472 150 1
  176.1142 130 1
  179.1064 186 1
  181.1197 172 1
  185.1316 156 1
  187.1119 150 1
  189.1279 324 2
  191.1058 294 2
  191.1427 294 2
  192.1124 196 1
  197.1413 142 1
  199.1477 294 2
  200.0507 136 1
  201.1262 1066 8
  201.1437 190 1
  202.2051 150 1
  203.1431 186 1
  207.1368 354 2
  209.1326 146 1
  209.1506 178 1
  211.147 352 2
  213.1239 166 1
  215.1422 1078 8
  216.1463 130 1
  217.1205 318 2
  223.1484 162 1
  224.1639 166 1
  225.1262 140 1
  226.1314 154 1
  227.1432 748 5
  228.146 146 1
  228.2184 140 1
  229.1581 684 5
  230.1624 180 1
  239.1431 274 2
  240.1883 154 1
  241.1573 814 6
  243.1385 304 2
  248.154 132 1
  251.1449 170 1
  251.1801 158 1
  253.159 176 1
  253.2013 140 1
  253.9983 148 1
  255.1395 134 1
  255.1737 312 2
  259.1652 154 1
  261.1473 320 2
  269.1545 292 2
  269.1895 192 1
  270.1913 136 1
  274.0431 132 1
  277.1576 138 1
  289.1953 192 1
  291.2096 710 5
  292.2137 222 1
  293.1921 152 1
  295.1691 286 2
  296.2446 160 1
  297.2554 168 1
  305.2265 2298 17
  306.2297 452 3
  307.2028 178 1
  307.2322 152 1
  307.2432 132 1
  309.1854 236 1
  309.2213 274 2
  315.2098 880 6
  316.2131 162 1
  323.2364 2730 21
  324.2395 766 5
  333.2205 34834 270
  334.2241 6332 49
  335.2286 634 4
  339.2313 242 1
  341.2467 9520 73
  342.2493 2274 17
  343.2539 230 1
  347.2703 140 1
  351.2311 128550 999
  352.2343 36052 280
  353.2381 3094 24
  354.2418 232 1
  359.26 240 1
  369.2415 82144 638
  370.245 21534 167
  371.2487 2032 15
  372.2517 148 1
  387.2521 13718 106
  388.2556 3718 28
  389.2584 548 4
  405.2622 8274 64
  407.269 272 2
//