ACCESSION: MSBNK-BGC_Munich-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
//