ACCESSION: MSBNK-BAFG-CSL23111012454
RECORD_TITLE: Lincomycin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-001i-9100000000-7cff87c9ea6fd8763b1b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0227 1.6 111
  41.0382 2.1 145
  42.0338 5 346
  44.0491 0.6 41
  55.0545 1.4 97
  58.065 0.6 41
  65.0375 0.4 27
  67.0411 2.4 166
  67.0535 0.9 62
  68.0492 5.9 409
  69.0699 1.3 90
  70.0649 4.5 312
  80.0486 0.6 41
  81.0569 0.8 55
  82.065 14.4 999
  83.0729 2.9 201
  84.0811 0.6 41
  94.0651 0.6 41
  96.0797 1.8 124
  124.115 0.5 34
  126.1279 5.6 388
//