ACCESSION: MSBNK-ACES_SU-AS000039
RECORD_TITLE: Chloramphenicol; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Chloramphenicol
CH$NAME: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: Drugs; Antiinfective Agents; Alcohols; Glycols; Propylene Glycols
CH$FORMULA: C₁₁H₁₂Cl₂N₂O₅
CH$EXACT_MASS: 322.0123
CH$SMILES: C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[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)/t8-,9-/m1/s1

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.684400
AC$CHROMATOGRAPHY: UOA_RTI 309.1400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 151.02719
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0052
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0uk9-0932000000-72f824d18c413716ea41
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.20808 2832 23
  82.94627 3966 33
  84.00937 5928 49
  121.02827 35265 291
  136.0394 3390 28
  148.04181 2453 20
  151.02719 120943 999
  152.0341 36747 304
  153.03995 4325 36
  164.03415 3398 28
  166.0145 3997 33
  176.03403 8973 74
  192.02942 32011 264
  192.03192 27616 228
  194.04434 19793 163
  200.08284 2600 21
  212.31471 9930 82
  212.32799 4181 35
  220.04999 7311 60
  220.06226 3456 29
  221.05557 3180 26
  233.05637 5265 43
  237.05084 2839 23
  248.0442 3452 29
  249.05109 11375 94
  250.05881 22591 187
  257.03326 44396 367
  258.03644 4222 35
  321.00397 50499 417
  321.17072 2449 20
  322.99887 10139 84
  323.00043 15980 132
//