ACCESSION: MSBNK-UFZ-WANA045703B085PH
RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 406.213757808
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min

MS$FOCUSED_ION: BASE_PEAK 157.0358
MS$FOCUSED_ION: PRECURSOR_M/Z 407.221
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3053733.25
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 3.11.2

PK$SPLASH: splash10-0a4i-0300900000-4e3b0f773931360bc2f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.1282 C2H22O3S+ 2 126.1284 -1.78
  317.2072 C15H29N2O5+ 1 317.2071 0.23
  359.2184 C17H31N2O6+ 1 359.2177 2.07
  389.212 C18H33N2O5S+ 1 389.2105 4
  407.2217 C18H35N2O6S+ 1 407.221 1.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  126.1282 129234.8 383
  317.2072 2962.1 8
  359.2184 20411 60
  389.212 5165.8 15
  407.2217 337025.3 999
//