ACCESSION: MSBNK-Athens_Univ-AU230601
RECORD_TITLE: Chloramphenicol; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.738 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$FOCUSED_ION: BASE_PEAK 376.2388
MS$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$SPLASH: splash10-0a4i-0059000000-a9e3ef5ee191b48d1c6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0691 C6H11NO4+ 2 161.0683 5.34
  274.9979 C10H9Cl2N2O3+ 1 274.9985 -1.99
  276.0031 C10H10Cl2N2O3+ 1 276.0063 -11.76
  276.9954 C10H9Cl[37]ClN2O3+ 1 276.9961 -2.56
  305.0083 C11H11Cl2N2O4+ 1 305.009 -2.55
  306.0129 C10[13]CH11Cl2N2O4+ 1 306.0129 -0.27
  307.0045 C11H11Cl[37]ClN2O4+ 1 307.0066 -6.87
  323.0198 C11H13Cl2N2O5+ 1 323.0196 0.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  161.0691 344 103
  274.9979 2240 674
  276.0031 352 106
  276.9954 1372 413
  305.0083 3316 999
  306.0129 376 113
  307.0045 2260 680
  323.0198 340 102
//