MassBank Record: MSBNK-BAFG-CSL2311093655
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
//