MassBank Record: RP005502



 Glycoursodeoxycholic 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: RP005502
RECORD_TITLE: Glycoursodeoxycholic 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 55

CH$NAME: Glycoursodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-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]pentanoyl]amino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO5 CH$EXACT_MASS: 449.3141 CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21+,24?,25+,26-/m1/s1 CH$LINK: CAS 64480-66-6 CH$LINK: PUBCHEM CID:93353 CH$LINK: INCHIKEY GHCZAUBVMUEKKP-NHIHLBCISA-N CH$LINK: CHEMSPIDER 84278
AC$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 4.256 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 432.3104 MS$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-0001900000-82246c64079bf2e8a266 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 76.0389 13546 57 81.0698 520 2 85.0643 504 2 121.1004 512 2 147.1155 508 2 149.1325 686 2 156.0647 264 1 158.0807 2986 12 161.1313 1700 7 163.1109 386 1 163.1487 366 1 172.0959 378 1 175.1472 2814 12 176.1506 240 1 177.1272 476 2 186.1108 256 1 187.1473 348 1 189.1634 1718 7 190.1648 404 1 198.1108 246 1 199.1467 396 1 201.1631 3248 13 202.1658 582 2 203.1782 556 2 211.1498 394 1 212.1272 706 3 213.1646 396 1 215.1789 2834 12 216.1829 262 1 217.1937 346 1 224.1283 560 2 225.1604 364 1 226.1441 794 3 227.1789 400 1 229.1581 376 1 229.1934 784 3 238.1435 3128 13 239.1483 490 2 239.1785 318 1 240.1586 742 3 241.1947 302 1 243.21 830 3 244.2134 264 1 250.1435 428 1 252.159 2370 10 257.1896 488 2 264.1582 1076 4 266.1769 960 4 278.1736 770 3 280.1898 634 2 292.1895 936 4 294.2066 310 1 297.2572 292 1 304.1901 1394 5 305.1966 306 1 306.2053 832 3 318.2067 686 2 320.2224 378 1 321.2576 11408 48 322.261 2298 9 332.2212 2160 9 333.2239 458 1 339.2678 34744 148 340.2714 6962 29 357.2771 562 2 396.2894 880 3 414.3003 233672 999 415.3036 84426 360 416.3062 9588 40 417.3075 666 2 432.3099 8664 37 433.3136 2524 10 434.3166 362 1 450.3222 428 1 //