ACCESSION: MSBNK-Eawag-EQ307002
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3070

CH$NAME: Chloramphenicol
CH$NAME: CLM
CH$NAME: 2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂Cl₂N₂O₅
CH$EXACT_MASS: 322.01233
CH$SMILES: c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CH$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
CH$LINK: CAS 56-75-7
CH$LINK: KEGG C00918
CH$LINK: PUBCHEM CID:5959
CH$LINK: INCHIKEY WIIZWVCIJKGZOK-RKDXNWHRSA-N
CH$LINK: CHEMSPIDER 5744
CH$LINK: COMPTOX DTXSID7020265

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.0091
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0196
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-0390000000-06fcf307f2fdb79741ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9448 CHCl2+ 1 82.945 -2.19
  91.0542 C7H7+ 1 91.0542 -0.4
  117.0571 C8H7N+ 1 117.0573 -1.54
  118.0651 C8H8N+ 1 118.0651 -0.3
  119.0729 C8H9N+ 1 119.073 -0.76
  120.0569 C8H8O+ 2 120.057 -0.22
  127.9664 C2H4Cl2NO+ 2 127.9664 -0.2
  131.0729 C9H9N+ 1 131.073 -0.16
  132.0569 C9H8O+ 2 132.057 -0.27
  136.0393 C7H6NO2+ 2 136.0393 0.26
  139.9665 C3H4Cl2NO+ 2 139.9664 0.46
  146.06 C9H8NO+ 2 146.06 -0.34
  148.0391 C8H6NO2+ 2 148.0393 -1.38
  148.0631 C8H8N2O+ 1 148.0631 -0.3
  150.0231 C9H7Cl+ 1 150.0231 -0.06
  161.0471 C9H7NO2+ 2 161.0471 -0.37
  162.0549 C9H8NO2+ 2 162.055 -0.34
  164.058 C8H8N2O2+ 1 164.058 -0.05
  165.0659 C8H9N2O2+ 1 165.0659 -0.02
  166.0499 C8H8NO3+ 2 166.0499 -0.06
  170.06 C11H8NO+ 2 170.06 -0.06
  175.05 C9H7N2O2+ 1 175.0502 -1.39
  177.0658 C9H9N2O2+ 1 177.0659 -0.42
  178.0498 C9H8NO3+ 2 178.0499 -0.33
  184.0163 C5H10Cl2N2O+ 3 184.0165 -0.76
  196.0159 C9H7ClNO2+ 2 196.016 -0.32
  206.0367 C11H9ClNO+ 2 206.0367 -0.04
  211.0272 C9H8ClN2O2+ 1 211.0269 1.7
  229.0055 C10H9Cl2NO+ 1 229.0056 -0.09
  241.0055 C11H9Cl2NO+ 1 241.0056 -0.33
  256.9874 C10H7Cl2N2O2+ 1 256.9879 -1.9
  257.9957 C10H8Cl2N2O2+ 1 257.9957 -0.29
  269.9959 C11H8Cl2N2O2+ 1 269.9957 0.43
  274.9983 C10H9Cl2N2O3+ 1 274.9985 -0.49
  286.9985 C11H9Cl2N2O3+ 1 286.9985 0.2
  305.0091 C11H11Cl2N2O4+ 1 305.009 0.1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  82.9448 663561.4 19
  91.0542 59196.1 1
  117.0571 68435.6 2
  118.0651 79100 2
  119.0729 137209.9 4
  120.0569 62365.4 1
  127.9664 506858.2 15
  131.0729 47806 1
  132.0569 647986.9 19
  136.0393 276828 8
  139.9665 134732.2 4
  146.06 206097 6
  148.0391 52717.1 1
  148.0631 339089.3 10
  150.0231 195196.3 5
  161.0471 52707.9 1
  162.0549 56571.1 1
  164.058 275088.7 8
  165.0659 11731502.5 349
  166.0499 203957.3 6
  170.06 248391.9 7
  175.05 93247.2 2
  177.0658 261105.2 7
  178.0498 226195.9 6
  184.0163 123525.1 3
  196.0159 132423.3 3
  206.0367 967227.8 28
  211.0272 93774.4 2
  229.0055 1819979.6 54
  241.0055 3612240.7 107
  256.9874 62483.8 1
  257.9957 3531019.2 105
  269.9959 757933.8 22
  274.9983 33568048.8 999
  286.9985 322674.1 9
  305.0091 300850.6 8
//