MassBank Record: RP008202



 Glycohyodeoxycholic acid; 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: RP008202
RECORD_TITLE: Glycohyodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 82

CH$NAME: Glycohyodeoxycholic acid CH$NAME: SCHEMBL1654508 CH$NAME: 2-[4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO5 CH$EXACT_MASS: 449.3141 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) CH$LINK: CAS 13042-33-6 CH$LINK: PUBCHEM CID:13955650 CH$LINK: INCHIKEY SPOIYSFQOFYOFZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10444428
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$CHROMATOGRAPHY: RETENTION_TIME 4.231 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3212 MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214 MS$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$SPLASH: splash10-03di-0001900000-4dbe590b2eab1b15334f PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 147.1172 596 2 149.133 516 2 158.0811 1484 5 159.1165 270 1 161.1321 2216 8 162.1326 256 1 163.1478 448 1 175.148 1572 6 177.1265 364 1 185.1342 460 1 187.1488 442 1 189.1646 898 3 199.1485 310 1 201.1635 2274 9 202.1674 324 1 203.1425 386 1 203.1799 772 3 211.1469 442 1 215.1785 1530 6 217.1571 308 1 224.1271 320 1 226.1436 1270 5 229.158 662 2 229.1937 794 3 236.1306 264 1 238.1429 1416 5 239.1466 324 1 240.1587 314 1 243.2104 920 3 250.1442 594 2 252.1593 1516 6 257.1916 250 1 264.1589 838 3 266.1757 730 2 267.1817 262 1 278.1749 1652 6 279.1779 346 1 280.1902 616 2 292.1897 764 3 297.2557 294 1 304.1912 832 3 318.2062 560 2 319.2098 268 1 321.2577 5598 22 322.2617 1530 6 332.2231 1384 5 333.2247 322 1 334.2379 1972 7 335.2427 338 1 339.2682 26358 106 340.2717 4584 18 348.2511 276 1 357.2782 1114 4 372.2555 258 1 396.2889 580 2 397.2909 388 1 414.3003 248278 999 415.3035 76298 307 416.306 7452 29 417.308 770 3 432.3106 38586 155 433.3139 10740 43 434.3158 714 2 450.3206 314 1 //