ACCESSION: MSBNK-BAFG-CSL23111010014
RECORD_TITLE: Clindamycin; LC-ESI-QTOF; MS2; 120 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$NAME: Clindamycin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₈H₃₃ClN₂O₅S
CH$EXACT_MASS: 424.1799
CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
CH$IUPAC: InChI=1S/C18H33ClN2O5S/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(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)
CH$LINK: CAS 18323-44-9
CH$LINK: INCHIKEY KDLRVYVGXIQJDK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 6.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 425.1871
MS$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$SPLASH: splash10-003r-9200000000-828011e02d6a847e9b04
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.0464 11.1 336
  44.0593 1.9 57
  56.0589 0.6 18
  57.0661 0.5 15
  58.0731 2 60
  65.0447 0.7 21
  67.048 2.8 84
  67.059 3.1 93
  68.0559 13.5 408
  69.0629 0.5 15
  69.0747 5 151
  70.0706 14.4 435
  77.0456 0.7 21
  79.0573 0.5 15
  80.0542 1.5 45
  81.0601 1 30
  81.0767 0.4 12
  82.0687 33 999
  83.0768 12.5 378
  84.0833 3.1 93
  93.0705 0.6 18
  94.0666 1.2 36
  95.0879 1.3 39
  96.0825 6.4 193
  97.0917 1.6 48
  98.096 0.5 15
  124.1112 2.3 69
  126.1277 30.7 929
//