ACCESSION: MSBNK-UFZ-WANA045705070APH
RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0900100000-00e190f23774501703e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.128 C8H16N+ 2 126.1277 2.49
172.1336 C3H24O5S+ 2 172.1339 -1.44
216.0871 C9H14NO5+ 1 216.0866 1.87
234.0975 C9H16NO6+ 1 234.0972 1.33
264.0902 C10H18NO5S+ 2 264.09 0.72
287.1963 C14H27N2O4+ 1 287.1965 -0.67
299.1968 C15H27N2O4+ 1 299.1965 0.82
317.2076 C15H29N2O5+ 1 317.2071 1.67
341.2082 C17H29N2O5+ 1 341.2071 3.17
359.2181 C17H31N2O6+ 1 359.2177 1.22
360.2217 C18H34NO4S+ 1 360.2203 3.88
389.2107 C18H33N2O5S+ 1 389.2105 0.47
407.2214 C18H35N2O6S+ 1 407.221 0.84
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
126.128 1185185 999
172.1336 9707.5 8
216.0871 2523.3 2
234.0975 2140.7 1
264.0902 1839.8 1
287.1963 1635.6 1
299.1968 6091 5
317.2076 14696.6 12
341.2082 2397.6 2
359.2181 89321.2 75
360.2217 8298.4 6
389.2107 12310.6 10
407.2214 144920.6 122
//
