ACCESSION: MSBNK-Eawag-EQ307001
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3070

CH$NAME: Chloramphenicol
CH$NAME: CLM
CH$NAME: 2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂Cl₂N₂O₅
CH$EXACT_MASS: 322.01233
CH$SMILES: c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
CH$LINK: CAS 56-75-7
CH$LINK: KEGG C00918
CH$LINK: PUBCHEM CID:5959
CH$LINK: INCHIKEY WIIZWVCIJKGZOK-RKDXNWHRSA-N
CH$LINK: CHEMSPIDER 5744
CH$LINK: COMPTOX DTXSID7020265

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.0091
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0196
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 1.9.6

PK$SPLASH: splash10-05fr-0094000000-ad8da59124745b38a76f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.945 CHCl2+ 1 82.945 0.1
  127.9664 C2H4Cl2NO+ 2 127.9664 -0.2
  132.0568 C9H8O+ 2 132.057 -1.11
  136.0392 C7H6NO2+ 2 136.0393 -0.77
  165.0655 C8H9N2O2+ 1 165.0659 -1.9
  166.0498 C8H8NO3+ 2 166.0499 -0.54
  178.05 C9H8NO3+ 2 178.0499 0.62
  229.0051 C10H9Cl2NO+ 1 229.0056 -2.06
  241.0055 C11H9Cl2NO+ 1 241.0056 -0.38
  257.9952 C10H8Cl2N2O2+ 1 257.9957 -2.03
  269.9956 C11H8Cl2N2O2+ 1 269.9957 -0.46
  274.9983 C10H9Cl2N2O3+ 1 274.9985 -0.71
  286.9983 C11H9Cl2N2O3+ 1 286.9985 -0.47
  293.0091 C10H11Cl2N2O4+ 1 293.009 0.18
  305.0089 C11H11Cl2N2O4+ 1 305.009 -0.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  82.945 206252.1 5
  127.9664 225490.6 6
  132.0568 113206.5 3
  136.0392 61733.9 1
  165.0655 625246.7 16
  166.0498 61364.9 1
  178.05 126416.1 3
  229.0051 111732.7 3
  241.0055 3362586.6 91
  257.9952 194670.4 5
  269.9956 188501 5
  274.9983 36766067.6 999
  286.9983 1278887.3 34
  293.0091 97576.5 2
  305.0089 20436279.8 555
//