ACCESSION: MSBNK-Athens_Univ-AU118003
RECORD_TITLE: Lincomycin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.919 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$FOCUSED_ION: BASE_PEAK 407.221
MS$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$SPLASH: splash10-004i-0900000000-76c2958672f34a92b45a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.127 C5H18O3+ 3 126.125 15.23
  127.1302 C4[13]CH18O3+ 1 127.1289 9.62
  172.1319 C6H20O5+ 4 172.1305 7.73
  317.2048 C15H29N2O5+ 4 317.2071 -7.1
  359.217 C17H31N2O6+ 3 359.2177 -1.87
  360.2198 C16[13]CH31N2O6+ 1 360.2216 -4.81
  389.2097 C18H33N2O5S+ 1 389.2105 -1.86
  407.2202 C18H35N2O6S+ 1 407.221 -2.1
  408.2234 C17[13]CH35N2O6S+ 1 408.2249 -3.81
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  126.127 773888 999
  127.1302 61004 78
  172.1319 4828 6
  317.2048 7640 9
  359.217 38804 50
  360.2198 8968 11
  389.2097 5976 7
  407.2202 47324 61
  408.2234 11252 14
//