MassBank Record: UF407302



 Chloramphenicol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407302
RECORD_TITLE: Chloramphenicol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4073

CH$NAME: Chloramphenicol CH$NAME: Chloromycetny 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: 322.0123 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: PUBCHEM CID:298 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 292
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.347 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 323.0196 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-dz00000000-636e8f9cbc16e7aa49dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.9451 CHCl2+ 1 82.945 1.46 119.073 C8H9N+ 1 119.073 0.47 165.0663 C8H9N2O2+ 1 165.0659 2.45 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 82.9451 3806.9 485 119.073 7830.7 999 165.0663 2121.7 270 //