ACCESSION: MSBNK-CASMI_2016-SM831851
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8318

CH$NAME: Chloramphenicol
CH$NAME: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂Cl₂N₂O₅
CH$EXACT_MASS: 322.01233
CH$SMILES: OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
CH$LINK: CAS 56-75-7
CH$LINK: CHEBI 17698
CH$LINK: KEGG D00104
CH$LINK: PUBCHEM CID:5959
CH$LINK: INCHIKEY WIIZWVCIJKGZOK-RKDXNWHRSA-N
CH$LINK: CHEMSPIDER 5744
CH$LINK: COMPTOX DTXSID7020265

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.873 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 137.0243
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0051
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 2.3.1

PK$SPLASH: splash10-0uk9-0923000000-86308db0ec59b40b1533
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0074 CN4O- 1 84.0078 -4.02
  121.0289 C2H6ClN4- 1 121.0286 1.68
  125.9513 C2H2Cl2NO- 1 125.9519 -4.55
  126.9355 C2HCl2O2- 1 126.9359 -2.83
  135.0322 C7H5NO2- 1 135.0326 -2.5
  148.0405 C8H6NO2- 2 148.0404 0.39
  150.0195 C7H4NO3- 2 150.0197 -0.93
  151.0275 C7H5NO3- 2 151.0275 -0.14
  152.0353 C7H6NO3- 2 152.0353 -0.07
  159.0324 C9H5NO2- 2 159.0326 -1.02
  164.0351 C8H6NO3- 2 164.0353 -1.47
  166.0148 C7H4NO4- 2 166.0146 1.39
  176.0353 C9H6NO3- 2 176.0353 -0.27
  194.046 C9H8NO4- 2 194.0459 0.49
  219.0411 C10H7N2O4- 1 219.0411 -0.31
  237.0518 C10H9N2O5- 1 237.0517 0.38
  249.052 C11H9N2O5- 1 249.0517 1.17
  257.0335 C10H10ClN2O4- 1 257.0335 0.31
  321.005 C11H11Cl2N2O5- 1 321.0051 -0.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  84.0074 7387.5 13
  121.0289 223649.6 404
  125.9513 5283.2 9
  126.9355 21456.4 38
  135.0322 3630.7 6
  148.0405 44612.5 80
  150.0195 5283.1 9
  151.0275 222570.6 402
  152.0353 552376.4 999
  159.0324 13298.7 24
  164.0351 4175.7 7
  166.0148 5893.8 10
  176.0353 103042 186
  194.046 146902.2 265
  219.0411 6374.6 11
  237.0518 19569.1 35
  249.052 35508.9 64
  257.0335 282663.6 511
  321.005 537175.1 971
//