ACCESSION: MSBNK-Eawag-EA065712
RECORD_TITLE: Clindamycin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 657
CH$NAME: Clindamycin
CH$NAME: (2S,4R)-N-[2-chloranyl-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H33ClN2O5S
CH$EXACT_MASS: 424.1799
CH$SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
CH$LINK: CAS
18323-44-9
CH$LINK: CHEBI
3745
CH$LINK: KEGG
C06914
CH$LINK: PUBCHEM
CID:29029
CH$LINK: INCHIKEY
KDLRVYVGXIQJDK-NOWPCOIGSA-N
CH$LINK: CHEMSPIDER
27005
CH$LINK: COMPTOX
DTXSID90928608
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 425.1886
MS$FOCUSED_ION: PRECURSOR_M/Z 425.1871
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0900000000-19e29af7279013b527bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
58.0652 C3H8N+ 1 58.0651 0.42
67.0542 C5H7+ 1 67.0542 0.05
69.0699 C5H9+ 1 69.0699 0.05
70.0651 C4H8N+ 1 70.0651 -0.08
82.0651 C5H8N+ 1 82.0651 -0.43
83.073 C5H9N+ 1 83.073 -0.01
84.0808 C5H10N+ 1 84.0808 0.17
95.0856 C7H11+ 1 95.0855 0.45
96.0806 C6H10N+ 1 96.0808 -2.25
98.0964 C6H12N+ 1 98.0964 0.14
124.1121 C8H14N+ 1 124.1121 -0.13
126.1278 C8H16N+ 1 126.1277 0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.0542 6524.4 1
58.0652 22832.8 5
67.0542 9612.8 2
69.0699 29414.6 6
70.0651 96625.9 21
82.0651 56345.4 12
83.073 69232.3 15
84.0808 46393.1 10
95.0856 30586.1 6
96.0806 9162.1 2
98.0964 9569.6 2
124.1121 37848.5 8
126.1278 4526568.4 999
//
