ACCESSION: MSBNK-BGC_Munich-RP026601
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-052r-0009400000-fff3fc3f27035c102589
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  243.1361 312 1
  305.2268 1096 3
  309.1846 494 1
  323.2368 3846 13
  324.239 562 2
  333.2208 570 2
  341.2475 362 1
  351.2316 23242 84
  352.235 3798 13
  353.2382 282 1
  369.2422 47810 172
  370.2452 9080 32
  371.2469 922 3
  387.2525 276258 999
  388.2558 73180 264
  389.2592 7864 28
  390.2654 460 1
  405.2633 239452 865
  407.2699 7144 25
//