ACCESSION: MSBNK-Athens_Univ-AU230606
RECORD_TITLE: Chloramphenicol; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.1 eV
AC$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 5.766 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$FOCUSED_ION: BASE_PEAK 376.2397
MS$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$SPLASH: splash10-06di-0690000000-dd8ed83466f1e488a9cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0691 C6H11NO4+ 2 161.0683 5.09
  162.0536 C3H13ClNO4+ 4 162.0528 4.95
  165.0639 C5H11NO5+ 2 165.0632 4.39
  166.0668 C6H13ClNO2+ 1 166.0629 23.06
  241.0051 C11H9Cl2NO+ 3 241.0056 -2.1
  257.9946 C7H10Cl2NO5+ 2 257.9931 5.92
  259.9917 C7H10Cl[37]ClNO5+ 1 259.9907 3.84
  274.9972 C10H9Cl2N2O3+ 1 274.9985 -4.67
  276.9957 C10H9Cl[37]ClN2O3+ 1 276.9961 -1.32
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  161.0691 404 181
  162.0536 504 225
  165.0639 2228 999
  166.0668 448 200
  241.0051 472 211
  257.9946 1032 462
  259.9917 580 260
  274.9972 1792 803
  276.9957 1232 552
//