ACCESSION: MSBNK-BAFG-CSL23111012453
RECORD_TITLE: Lincomycin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Lincomycin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₃₄N₂O₆S
CH$EXACT_MASS: 406.2138
CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
CH$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)
CH$LINK: CAS 154-21-2
CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.875 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 407.221
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0059-9500000000-d4ce5e5829f3812cd41a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.023 0.9 24
  41.0385 2.2 60
  42.0336 5.3 146
  44.0498 1.1 30
  55.0541 1.7 46
  58.0642 0.8 22
  67.0405 0.9 24
  67.0543 1.3 35
  68.049 4.2 115
  69.0691 2.5 68
  70.0643 8.3 229
  80.0502 0.7 19
  81.0575 0.4 11
  82.0647 13.7 378
  83.0727 7.6 209
  84.0802 2.5 68
  94.0634 0.5 13
  95.0825 0.7 19
  96.0808 2.6 71
  97.0884 1.1 30
  124.1112 1.8 49
  126.1275 36.2 999
//