MassBank Record: UF410503



 Lincomycin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410503
RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4105

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$EXACT_MASS: 406.2138 CH$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$LINK: CHEMSPIDER 2272112
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.488 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 407.221 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0109000000-cdbfa33f16a571dd85ee PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.1278 C8H16N+ 1 126.1277 0.32 171.1493 C9H19N2O+ 2 171.1492 0.55 216.0869 C9H14NO5+ 1 216.0866 1.27 218.085 C9H16NO3S+ 1 218.0845 2.13 228.0693 C10H14NO3S+ 1 228.0689 2.01 234.0975 C9H16NO6+ 1 234.0972 1.39 236.0956 C9H18NO4S+ 1 236.0951 2.25 257.1848 C13H25N2O3+ 1 257.186 -4.63 264.0905 C10H18NO5S+ 2 264.09 1.86 269.1876 C8H31NO6S+ 1 269.1867 3.6 287.1976 C14H27N2O4+ 1 287.1965 3.81 299.1972 C15H27N2O4+ 1 299.1965 2.37 317.2077 C15H29N2O5+ 1 317.2071 1.91 323.1975 C17H27N2O4+ 1 323.1965 3.06 341.2077 C17H29N2O5+ 1 341.2071 1.83 359.2181 C17H31N2O6+ 1 359.2177 1.15 371.2003 C18H31N2O4S+ 1 371.1999 1.1 389.2108 C18H33N2O5S+ 1 389.2105 0.73 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 126.1278 264810 324 171.1493 2248.9 2 216.0869 6045.1 7 218.085 4261.8 5 228.0693 2251.6 2 234.0975 6358.7 7 236.0956 2635.8 3 257.1848 2115.6 2 264.0905 7020.7 8 269.1876 1871.3 2 287.1976 3669.2 4 299.1972 35033.3 42 317.2077 29919.7 36 323.1975 2490.6 3 341.2077 24798.9 30 359.2181 815163.4 999 371.2003 15827.7 19 389.2108 362404 444 //