ACCESSION: MSBNK-Eawag-EA065709
RECORD_TITLE: Clindamycin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0901200000-8eaa211b21b0d6193e5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.1277 C8H16N+ 1 126.1277 0.03
  172.1327 C9H18NO2+ 1 172.1332 -2.7
  299.1968 C15H27N2O4+ 1 299.1965 1.06
  305.163 C14H26ClN2O3+ 2 305.1626 1.03
  335.1728 C18H25NO5+ 2 335.1727 0.26
  341.2077 C17H29N2O5+ 2 341.2071 1.76
  377.1835 C17H30ClN2O5+ 1 377.1838 -0.63
  389.2106 C18H33N2O5S+ 1 389.2105 0.26
  407.1766 C18H32ClN2O4S+ 1 407.1766 0.09
  425.1869 C18H34ClN2O5S+ 1 425.1871 -0.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  126.1277 4938178.4 999
  172.1327 18381.2 3
  299.1968 34111.6 6
  305.163 15453.3 3
  335.1728 129660.9 26
  341.2077 26725.4 5
  377.1835 442709.3 89
  389.2106 67346.8 13
  407.1766 40679.3 8
  425.1869 1217332 246
//