ACCESSION: MSBNK-BAFG-CSL2311093659
RECORD_TITLE: Clindamycin sulfoxide; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: Clindamycin sulfoxide
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₃₃ClN₂O₆S
CH$EXACT_MASS: 440.1748
CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C(C)Cl
CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1
CH$LINK: CAS 22431-46-5
CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 441.1821
MS$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$SPLASH: splash10-004i-8900000000-8019996f0352af6c5b13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.0422 3.2 69
  44.0588 0.6 13
  55.0587 1.3 28
  58.0693 0.9 19
  58.0799 0.5 10
  67.0569 1.2 26
  68.0531 3.9 84
  69.0722 4.5 97
  70.0682 7.4 160
  82.0668 10.5 228
  83.0754 6.8 147
  84.0832 1.8 39
  95.086 0.7 15
  96.0815 1.4 30
  97.0885 0.7 15
  124.1102 1.6 34
  126.1277 46 999
//