MassBank Record: RP026702



 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026702
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; 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 267

CH$NAME: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL CH$NAME: Hyocholic acid CH$NAME: (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.2876 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/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/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 CH$LINK: CAS 547-75-1 CH$LINK: CHEBI 81244 CH$LINK: KEGG C17649 CH$LINK: LIPIDMAPS LMST04010064 CH$LINK: PUBCHEM CID:92805 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N CH$LINK: CHEMSPIDER 83777
AC$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 4.512 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 817.5828 MS$FOCUSED_ION: PRECURSOR_M/Z 409.2949 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-0009000000-761c4432c2c07635fdc4 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 81.0695 1178 7 83.0854 212 1 93.0693 244 1 95.085 714 4 99.0436 294 1 101.0599 744 4 105.0699 586 3 107.085 376 2 109.101 616 3 110.1053 168 1 119.086 218 1 121.1012 378 2 133.1008 222 1 135.118 638 3 145.1006 326 2 146.1062 178 1 147.1169 968 5 149.1321 478 2 159.1167 4660 28 160.1205 376 2 161.1326 1890 11 162.1376 394 2 163.148 280 1 165.1283 354 2 167.1053 230 1 171.1174 174 1 173.132 824 5 174.1379 188 1 175.1483 438 2 177.129 310 1 181.1218 688 4 185.1325 432 2 187.113 212 1 187.1475 360 2 191.1428 196 1 193.1221 746 4 194.1258 172 1 195.1387 584 3 199.1474 896 5 201.1636 176 1 203.1407 170 1 205.1229 416 2 207.1382 868 5 208.1415 174 1 209.1333 186 1 209.1528 322 1 211.1479 214 1 213.1629 740 4 215.1805 342 2 219.1398 338 2 221.1529 746 4 223.1474 358 2 225.1658 170 1 227.1437 450 2 227.1789 434 2 228.1493 230 1 233.1537 310 1 235.1697 554 3 237.1635 284 1 241.1952 814 5 245.1535 906 5 247.1713 546 3 249.184 288 1 254.2035 322 1 255.2098 746 4 259.169 222 1 261.1837 208 1 273.1851 804 4 275.2005 194 1 295.2419 750 4 296.2449 274 1 299.199 186 1 309.2215 276 1 309.2589 916 5 310.2615 198 1 312.0282 172 1 313.217 184 1 319.2424 3940 24 320.2455 650 3 325.254 264 1 327.2681 576 3 337.253 22144 136 338.2563 4150 25 339.2591 328 2 343.2631 1682 10 344.2683 290 1 345.2803 830 5 346.28 174 1 355.2638 162352 999 356.2672 49004 301 358.2734 346 2 373.2741 71300 438 374.2774 20162 124 375.2804 1418 8 391.2851 2878 17 392.2886 726 4 //