ACCESSION: MSBNK-Eawag_Additional_Specs-ET401401
RECORD_TITLE: CLI_p_457.1769_14.7; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4014

CH$NAME: CLI_p_457.1769_14.7
CH$NAME: Clindamycin +O2
CH$NAME: N-Oxide or hydroxylation of N-(2-chloro-1-(3,4,5-trihydroxy-6-(methylsulfinyl)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₈H₃₃ClN₂O₇S
CH$EXACT_MASS: 456.1697
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.815 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 457.177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7146493.5
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 2.99.2

PK$SPLASH: splash10-0a4i-0002900000-79a2c4ca4ae50ccf8606
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.1276 C8H16N+ 1 126.1277 -1.07
  170.1174 C9H16NO2+ 3 170.1176 -0.79
  226.1671 C12H22N2O2+ 2 226.1676 -2.23
  305.1626 C14H26ClN2O3+ 4 305.1626 -0.13
  318.1702 C18H24NO4+ 4 318.17 0.53
  330.2145 C16H30N2O5+ 1 330.2149 -1.24
  333.1578 C15H26ClN2O4+ 3 333.1576 0.84
  336.1809 C15H29ClN2O4+ 2 336.181 -0.38
  349.1889 C16H30ClN2O4+ 1 349.1889 0.12
  365.1839 C16H30ClN2O5+ 1 365.1838 0.43
  366.1931 C16H32NO6S+ 2 366.1945 -3.65
  377.1839 C17H30ClN2O5+ 1 377.1838 0.27
  393.1789 C17H30ClN2O6+ 1 393.1787 0.64
  394.1871 C17H31ClN2O6+ 1 394.1865 1.38
  442.1536 C17H31ClN2O7S+ 1 442.1535 0.23
  457.1772 C18H34ClN2O7S+ 1 457.177 0.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  126.1276 420993.3 31
  170.1174 483723.5 36
  226.1671 34164.7 2
  305.1626 40071.5 2
  318.1702 20988.6 1
  330.2145 78487.6 5
  333.1578 53192 3
  336.1809 32082.9 2
  349.1889 58109.9 4
  365.1839 19717.9 1
  366.1931 32860.5 2
  377.1839 157117.7 11
  393.1789 3557682.2 265
  394.1871 139472 10
  442.1536 20852.2 1
  457.1772 13402607 999
//