MassBank Record: RP005801



 Taurochenodeoxycholate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP005801
RECORD_TITLE: Taurochenodeoxycholate; LC-ESI-QTOF; MS2; CE: 10; 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 58

CH$NAME: Taurochenodeoxycholate CH$NAME: TAUROCHENODEOXYCHOLIC ACID CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO6S CH$EXACT_MASS: 499.2968 CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 CH$LINK: CAS 516-35-8 CH$LINK: CHEBI 16525 CH$LINK: KEGG C05465 CH$LINK: LIPIDMAPS LMST05040005 CH$LINK: PUBCHEM CID:387316 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-BJLOMENOSA-N CH$LINK: CHEMSPIDER 343282
AC$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 10 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 4.293 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 500.304 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: splash10-01q9-0000920000-d8880367bcc18bd75b07 PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 126.2012 82 1 150.1379 118 1 157.3316 74 1 158.2541 84 1 168.1289 74 1 184.0885 84 1 193.9546 72 1 212.9869 88 1 226.2552 94 1 238.0319 84 1 242.2337 96 1 246.0815 86 1 247.1368 110 1 248.0366 92 1 256.9938 72 1 258.2322 76 1 260.2025 130 1 262.1844 80 1 266.2628 78 1 268.3079 94 1 270.0295 86 1 270.2801 78 1 274.0792 82 1 274.2095 98 1 274.247 74 1 278.1644 98 1 283.0504 74 1 287.1945 94 1 288.0249 74 1 288.1257 110 1 288.2992 86 1 298.9976 94 1 302.2121 90 1 303.1495 94 1 303.2834 82 1 304.9558 112 1 310.3439 80 1 311.1314 108 1 311.2163 72 1 312.9745 94 1 318.0288 104 1 322.0954 106 1 325.0811 90 1 331.0737 102 1 331.9401 84 1 335.161 114 1 337.0425 128 1 339.2671 128 1 343.0617 76 1 343.1922 84 1 344.2918 84 1 347.9449 74 1 348.1878 98 1 349.0177 80 1 349.0266 76 1 350.2715 98 1 352.0343 98 1 361.2151 80 1 363.2857 76 1 365.1582 76 1 365.337 82 1 367.152 72 1 367.9758 98 1 368.1968 82 1 371.1321 116 1 379.1032 76 1 382.2045 72 1 382.3211 82 1 383.1399 80 1 386.0727 76 1 386.2259 100 1 390.2497 72 1 391.127 112 1 393.1095 90 1 394.2281 100 1 398.2481 92 1 399.1342 76 1 400.1545 74 1 400.263 86 1 400.2915 74 1 403.0624 78 1 403.1881 76 1 409.2549 90 1 409.2958 92 1 410.3292 84 1 411.099 96 1 411.1426 100 1 411.1807 110 1 412.2193 84 1 415.2576 74 1 415.2743 78 1 416.0869 92 1 416.1658 80 1 416.9504 78 1 421.194 72 1 423.1931 86 1 427.271 84 1 433.0674 76 1 434.1272 86 1 435.244 84 1 436.2105 106 1 438.1447 86 1 439.1459 92 1 440.2788 80 1 441.2706 78 1 442.1376 82 1 443.0908 78 1 445.1529 76 1 445.292 76 1 446.0072 74 1 447.2093 80 1 448.1642 94 1 449.9983 80 1 450.1248 108 1 451.2303 98 1 452.0583 130 1 453.1346 74 1 458.0073 100 1 462.1092 86 1 462.1567 80 1 463.1343 104 1 463.2452 76 1 463.2782 130 1 463.3061 92 1 464.2824 62130 876 465.286 16000 225 466.2862 3256 45 467.2918 422 5 468.2837 86 1 472.116 78 1 473.1315 130 1 478.0527 144 2 480.2332 78 1 481.1812 110 1 481.24 104 1 481.2746 78 1 481.3067 122 1 482.2932 70828 999 483.2962 21616 304 484.2961 4154 58 485.2327 74 1 485.2929 688 9 488.9783 80 1 499.1724 98 1 499.2342 146 2 499.2511 142 2 500.3034 44648 629 502.3053 2386 33 503.3055 474 6 //