MassBank Record: MSBNK-BAFG-CSL2311093652
ACCESSION: MSBNK-BAFG-CSL2311093652
RECORD_TITLE: Clindamycin sulfoxide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0059-9500000000-f419f0ef8ac8afc7fff2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
42.0444 3.9 131
44.0645 0.4 13
58.0719 0.9 30
65.0439 0.5 16
67.0454 0.5 16
67.0573 1.1 37
68.0529 5 168
69.0729 3 100
70.0687 7 235
82.0674 12.7 427
83.0748 6.9 232
84.0819 2.3 77
95.0855 1.1 37
96.0817 2 67
97.0897 0.7 23
98.0971 0.4 13
124.1119 1.6 53
126.1274 29.7 999
//