ACCESSION: MSBNK-Athens_Univ-AU230658
RECORD_TITLE: Chloramphenicol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
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

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.677 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 321.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0udi-0900000000-7df54c2602ac23cd6c06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0302 C4H8ClNO- 4 121.03 1.86
  122.0306 C2H6N2O4- 1 122.0333 -22.06
  148.0397 C8H6NO2- 4 148.0404 -4.86
  151.0274 C7H5NO3- 4 151.0275 -0.49
  152.0351 C7H6NO3- 4 152.0353 -1.52
  153.0389 C6[13]CH6NO3- 1 153.0381 5.09
  159.0345 C6H8ClN2O- 2 159.0331 9.21
  176.0352 C9H6NO3- 3 176.0353 -0.83
  179.0469 C8H7N2O3- 2 179.0462 3.93
  194.0451 C9H8NO4- 2 194.0459 -4.22
  249.0517 C11H9N2O5- 1 249.0517 -0.12
  257.0338 C10H10ClN2O4- 1 257.0335 1.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  121.0302 2576 253
  122.0306 364 35
  148.0397 800 78
  151.0274 7020 692
  152.0351 10132 999
  153.0389 976 96
  159.0345 416 41
  176.0352 2008 197
  179.0469 344 33
  194.0451 544 53
  249.0517 492 48
  257.0338 492 48
//