ACCESSION: MSBNK-BAFG-CSL2311093655
RECORD_TITLE: Clindamycin sulfoxide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-00o0-9200000000-63ec4d5ffc433ed3550d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0415 3.4 263
  44.058 0.5 38
  55.0583 1.2 92
  58.0728 0.6 46
  67.0461 1.3 100
  67.057 1.4 108
  68.0522 4.3 333
  69.0737 1.9 147
  70.0675 6.3 487
  80.0542 0.6 46
  81.0588 0.5 38
  82.0666 12.9 999
  83.0742 4.6 356
  84.0818 1 77
  95.0842 0.6 46
  96.0814 1.8 139
  124.1098 0.9 69
  126.1272 10.4 805
//