MassBank Record: RP026901



 5?-CHOLANIC ACID-3?-OL-6_7-DIONE; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026901
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-6_7-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 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
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$CHROMATOGRAPHY: RETENTION_TIME 4.983 min AC$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$SPLASH: splash10-0a4i-0006900000-f830ac265ec5f7b9eba2 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 175.1104 318 1 227.1437 262 1 323.2381 220 1 333.2195 2086 10 334.22 452 2 341.2472 990 4 351.2312 23170 112 352.2345 4082 19 353.2384 322 1 369.2414 51456 249 370.245 10314 50 371.2475 1226 5 387.2523 52108 252 388.2553 11710 56 389.2583 1042 5 405.2627 205826 999 407.2689 7308 35 //