MassBank Record: RP026802



 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL N-(2-SULPHOETHYL)-AMIDE SODIUM SALT; 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: RP026802
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL N-(2-SULPHOETHYL)-AMIDE SODIUM SALT; 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 268

CH$NAME: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL N-(2-SULPHOETHYL)-AMIDE SODIUM SALT CH$NAME: Taurohyocholate CH$NAME: 2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO7S CH$EXACT_MASS: 515.2917 CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 CH$LINK: CHEBI 52022 CH$LINK: KEGG C15516 CH$LINK: LIPIDMAPS LMST05040010 CH$LINK: PUBCHEM CID:11954195 CH$LINK: INCHIKEY XSOLDPYUICCHJX-QZEPYOAJSA-N CH$LINK: CHEMSPIDER 10128490
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$CHROMATOGRAPHY: RETENTION_TIME 3.710 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 516.2988 MS$FOCUSED_ION: PRECURSOR_M/Z 516.299 MS$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$SPLASH: splash10-001i-0000900000-c2a7355a143781d34433 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 126.0221 2790 15 159.1154 318 1 161.1296 270 1 208.0657 304 1 223.1524 232 1 300.1269 220 1 302.1438 264 1 319.2433 788 4 337.2524 6868 37 338.2557 990 5 352.1599 194 1 355.2631 7910 43 356.2678 984 5 357.2707 188 1 382.2026 222 1 450.2667 304 1 452.281 330 1 462.2669 64030 351 463.2704 15236 83 464.2704 3386 18 465.27 422 2 479.2691 234 1 479.2987 254 1 479.3123 286 1 480.2775 182184 999 481.2809 63066 345 482.2807 13094 71 483.2807 1878 10 498.2881 41772 229 499.2922 12528 68 500.2902 1974 10 501.2899 388 2 516.2994 4834 26 518.299 268 1 //