ACCESSION: MSBNK-Athens_Univ-AU230657
RECORD_TITLE: Chloramphenicol; LC-ESI-QTOF; MS2; CE: 10 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
CH$LINK: CHEMSPIDER
292
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.690 min
AC$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$SPLASH: splash10-0kmi-0956000000-13bbb028d904da4bdb3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0297 C7H5O2- 4 121.0295 1.57
148.0382 C2H11ClNO4- 4 148.0382 -0.31
151.0272 C7H5NO3- 4 151.0275 -1.77
152.0351 C7H6NO3- 4 152.0353 -1.12
153.0383 C6[13]CH6NO3- 1 153.0381 0.94
176.0344 C9H6NO3- 3 176.0353 -5.11
177.04 C9H7NO3- 2 177.0431 -17.87
194.0453 C9H8NO4- 2 194.0459 -3.14
195.0493 C8[13]CH8NO4- 1 195.0487 3.01
219.0387 C10H7N2O4- 1 219.0411 -11.2
221.0544 C10H9N2O4- 1 221.0568 -10.55
237.0554 C10H9N2O5- 1 237.0517 15.54
249.0495 C11H9N2O5- 1 249.0517 -8.91
257.0332 C10H10ClN2O4- 1 257.0335 -1.06
258.0374 C9[13]CH10ClN2O4- 1 258.0363 4.56
259.0279 C10H10[37]ClN2O4- 1 259.03 -7.9
321.0037 C11H11Cl2N2O5- 1 321.0051 -4.29
322.0078 C10[13]CH11Cl2N2O5- 1 322.0079 -0.23
323.0028 C11H11Cl[37]ClN2O5- 1 323.0016 3.76
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
121.0297 1008 101
148.0382 360 36
151.0272 3888 391
152.0351 9916 999
153.0383 760 76
176.0344 2372 238
177.04 500 50
194.0453 5304 534
195.0493 772 77
219.0387 516 51
221.0544 388 39
237.0554 872 87
249.0495 1872 188
257.0332 7324 737
258.0374 1052 105
259.0279 2288 230
321.0037 9632 970
322.0078 1692 170
323.0028 6364 641
//
