MassBank Record: RP005202



 Glycochenodeoxycholate; 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: RP005202
RECORD_TITLE: Glycochenodeoxycholate; 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 52

CH$NAME: Glycochenodeoxycholate CH$NAME: GLYCOCHENODEOXYCHOLIC ACID CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO5 CH$EXACT_MASS: 449.3141 CH$SMILES: C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$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$LINK: CAS 640-79-9 CH$LINK: CHEBI 36274 CH$LINK: KEGG C05466 CH$LINK: LIPIDMAPS LMST05030008 CH$LINK: PUBCHEM CID:12544 CH$LINK: INCHIKEY GHCZAUBVMUEKKP-GYPHWSFCSA-N CH$LINK: CHEMSPIDER 12027
AC$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 4.724 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3209 MS$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-0000900000-6a46649db87e26e11f9c PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 76.0388 6862 23 85.0647 356 1 147.116 342 1 149.1325 336 1 158.0809 2536 8 161.1319 842 2 175.1479 1310 4 189.1642 1328 4 201.1638 1726 5 202.1681 428 1 203.1809 416 1 213.1613 328 1 215.1793 1832 6 224.1276 334 1 226.1448 454 1 229.195 322 1 238.1446 1922 6 240.16 310 1 243.2109 544 1 250.1431 402 1 252.1602 1266 4 257.1901 368 1 264.1588 692 2 266.1755 616 2 278.1752 672 2 280.1898 452 1 292.191 700 2 304.1906 1072 3 305.1931 302 1 306.2062 516 1 318.2059 378 1 321.2577 5626 18 322.262 1146 3 332.2234 1412 4 339.2682 19476 65 340.2724 4068 13 341.2742 704 2 396.2893 532 1 414.2999 296488 999 415.3035 100940 340 416.3064 13464 45 417.3077 680 2 432.3108 52228 175 433.3142 17072 57 434.3166 1804 6 450.3209 1244 4 //