ACCESSION: MSBNK-Athens_Univ-AU230602
RECORD_TITLE: Chloramphenicol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2306

CH$NAME: Chloramphenicol
CH$NAME: 2,2-Dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CH$NAME: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂Cl₂N₂O₅
CH$EXACT_MASS: 322.0123268
CH$SMILES: OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O
CH$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)
CH$LINK: CAS 56-75-7
CH$LINK: CHEBI 94390
CH$LINK: PUBCHEM CID:298
CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 292

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.729 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.2389
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0196
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00fr-0290000000-77d6e9c5aa8aa67ce075
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0708 C9H9N2O+ 2 161.0709 -0.71
  162.0541 C9H8NO2+ 4 162.055 -5.18
  165.0636 C5H11NO5+ 2 165.0632 2.35
  241.0045 C11H9Cl2NO+ 3 241.0056 -4.48
  243.0035 C11H9Cl[37]ClNO+ 1 243.0032 1.27
  257.9937 C7H10Cl2NO5+ 2 257.9931 2.47
  274.9977 C10H9Cl2N2O3+ 1 274.9985 -2.7
  276.0005 C9[13]CH9Cl2N2O3+ 1 276.0024 -6.82
  276.9935 C10H9Cl[37]ClN2O3+ 1 276.9961 -9.3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  161.0708 400 72
  162.0541 468 85
  165.0636 1988 361
  241.0045 988 179
  243.0035 372 67
  257.9937 520 94
  274.9977 5488 999
  276.0005 596 108
  276.9935 3432 624
//