MassBank Record: MSBNK-BAFG-CSL23111010022
ACCESSION: MSBNK-BAFG-CSL23111010022
RECORD_TITLE: Clindamycin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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: splash10-00lr-9100000000-a73f7d34b8ecbdb16770
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
42.047 10.6 367
44.0612 1.6 55
54.0433 0.6 20
56.0587 0.9 31
57.0646 0.4 13
58.0738 1.3 45
65.0452 1 34
67.0497 5.5 190
68.0561 13.8 478
69.0637 0.4 13
69.0746 3.5 121
70.0705 11.5 398
77.0416 0.4 13
80.0542 1.4 48
81.0605 0.9 31
82.069 28.8 999
83.0764 8.8 305
84.0834 2.4 83
94.0671 0.9 31
95.0883 1.2 41
96.0822 6.2 215
97.0921 1 34
124.1135 1.2 41
126.128 17.4 603
//