MassBank Record: AU118002

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Lincomycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU118002
RECORD_TITLE: Lincomycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1180

CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H34N2O6S CH$EXACT_MASS: 406.2137578 CH$SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 CH$LINK: CAS 154-21-2 CH$LINK: CHEBI 6472 CH$LINK: KEGG D00223 CH$LINK: PUBCHEM CID:3000540 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N CH$LINK: CHEMSPIDER 2272112 CH$LINK: COMPTOX DTXSID3023215
AC$INSTRUMENT: Bruker maXis Impact AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 3.920 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 407.2207 MS$FOCUSED_ION: PRECURSOR_M/Z 407.221 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0301900000-1d5f7a85089e283fa5dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.127 C5H18O3+ 3 126.125 15.1 127.1301 C4[13]CH18O3+ 1 127.1289 9.36 172.1319 C9H18NO2+ 4 172.1332 -7.43 299.1978 C15H27N2O4+ 4 299.1965 4.26 317.2068 C15H29N2O5+ 5 317.2071 -0.95 318.2091 C16H32NO3S+ 4 318.2097 -2.07 359.2173 C17H31N2O6+ 3 359.2177 -1 360.2207 C16[13]CH31N2O6+ 1 360.2216 -2.31 389.2101 C18H33N2O5S+ 1 389.2105 -0.93 390.2141 C17[13]CH33N2O5S+ 1 390.2144 -0.66 407.2208 C18H35N2O6S+ 1 407.221 -0.51 408.2237 C17[13]CH35N2O6S+ 1 408.2249 -3.04 409.2211 C18H35N2O6[34]S+ 1 409.2174 9.15 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 126.127 280156 379 127.1301 22960 31 172.1319 4104 5 299.1978 4344 5 317.2068 12832 17 318.2091 3840 5 359.2173 86268 116 360.2207 17396 23 389.2101 20384 27 390.2141 5292 7 407.2208 736988 999 408.2237 148032 200 409.2211 31736 43 //