MassBank Record: UF410504



 Lincomycin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410504
RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-082z000000-8ec5c595eb6720c93c13 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.1278 C8H16N+ 1 126.1277 0.38 171.1491 C9H19N2O+ 2 171.1492 -0.79 216.0872 C9H14NO5+ 1 216.0866 2.47 218.0852 C9H16NO3S+ 1 218.0845 2.83 228.0698 C10H14NO3S+ 1 228.0689 3.82 234.0974 C9H16NO6+ 1 234.0972 0.87 236.0946 C9H18NO4S+ 2 236.0951 -2.15 257.1865 C13H25N2O3+ 2 257.186 1.89 264.0906 C10H18NO5S+ 2 264.09 2.09 269.1872 C8H31NO6S+ 2 269.1867 2.01 287.1974 C14H27N2O4+ 1 287.1965 2.96 299.1972 C15H27N2O4+ 1 299.1965 2.37 317.2076 C15H29N2O5+ 1 317.2071 1.52 323.1964 C17H27N2O4+ 1 323.1965 -0.34 341.2078 C17H29N2O5+ 1 341.2071 2.1 359.2181 C17H31N2O6+ 1 359.2177 1.24 371.2006 C18H31N2O4S+ 1 371.1999 1.92 389.2108 C18H33N2O5S+ 1 389.2105 0.8 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 126.1278 322358 357 171.1491 2033.5 2 216.0872 6224.3 6 218.0852 5296.4 5 228.0698 4457.4 4 234.0974 6098.3 6 236.0946 2820.9 3 257.1865 2631.4 2 264.0906 8874.4 9 269.1872 1784 1 287.1974 4851.4 5 299.1972 39578.4 43 317.2076 28611.9 31 323.1964 2347 2 341.2078 36941.8 40 359.2181 901801.9 999 371.2006 18018.9 19 389.2108 373828.3 414 //