MassBank Record: RP007302



 Glycolithocholic 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: RP007302
RECORD_TITLE: Glycolithocholic 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 73

CH$NAME: Glycolithocholic acid CH$NAME: AC1N3NBH CH$NAME: 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO4 CH$EXACT_MASS: 433.3192 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C CH$IUPAC: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) CH$LINK: CAS 474-74-8 CH$LINK: PUBCHEM CID:4067466 CH$LINK: INCHIKEY XBSQTYHEGZTYJE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3282711
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$CHROMATOGRAPHY: RETENTION_TIME 5.455 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 434.3265 MS$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$SPLASH: splash10-014i-1002900000-4611745643730c9dd4e9 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 76.0388 51080 199 81.0694 782 3 85.0648 2098 8 95.0858 562 2 135.1173 382 1 149.1325 498 1 151.1118 286 1 158.0808 618 2 159.1163 376 1 163.1479 514 2 172.0952 338 1 175.1456 274 1 177.1265 784 3 177.1643 402 1 187.1475 558 2 189.1628 478 1 191.1437 344 1 201.162 276 1 203.1791 402 1 205.158 286 1 212.1274 446 1 213.164 780 3 215.1791 536 2 217.1952 600 2 219.174 300 1 226.1439 1630 6 227.1793 740 2 229.1934 536 2 231.1744 264 1 231.2123 260 1 238.1431 372 1 240.1588 1244 4 241.1632 288 1 241.1943 414 1 252.1591 2222 8 254.1742 812 3 266.1759 916 3 268.1882 674 2 280.1908 1132 4 294.2059 936 3 306.2069 872 3 308.22 502 1 320.2223 1098 4 321.2226 276 1 323.2731 28416 111 324.2767 6424 25 325.2789 516 2 334.236 1042 4 341.2835 50742 198 342.287 11592 45 360.2535 338 1 398.3081 724 2 399.3079 292 1 416.3158 255408 999 417.3194 101410 396 418.3221 12332 48 419.3254 496 1 434.3278 1038 4 //