ACCESSION: MSBNK-CASMI_2016-SM831806
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 POSITIVE
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 6.853 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.2114
MS$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 2.3.1

PK$SPLASH: splash10-0600-0592000000-129db104bb506af06de0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9451 CHCl2+ 1 82.945 1.01
  118.0652 C8H8N+ 1 118.0651 0.5
  119.0731 C8H9N+ 1 119.073 1.59
  127.9669 C2H4Cl2NO+ 1 127.9664 3.52
  132.0571 C9H8O+ 2 132.057 1.34
  145.0523 C9H7NO+ 2 145.0522 0.76
  146.0604 C6H11ClN2+ 2 146.0605 -0.95
  148.0631 C8H8N2O+ 1 148.0631 -0.33
  149.0154 C9H6Cl+ 1 149.0153 0.66
  150.0236 C9H7Cl+ 1 150.0231 3.24
  164.0261 C9H7ClN+ 1 164.0262 -0.43
  165.0661 C8H9N2O2+ 1 165.0659 1.36
  170.0603 C8H11ClN2+ 2 170.0605 -1.07
  178.0502 C6H11ClN2O2+ 2 178.0504 -1.02
  206.0368 C11H9ClNO+ 2 206.0367 0.47
  229.0059 C10H9Cl2NO+ 1 229.0056 1.56
  241.006 C11H9Cl2NO+ 1 241.0056 1.88
  257.996 C10H8Cl2N2O2+ 1 257.9957 0.99
  269.9961 C11H8Cl2N2O2+ 1 269.9957 1.3
  274.9988 C10H9Cl2N2O3+ 1 274.9985 1.02
  286.9988 C11H9Cl2N2O3+ 1 286.9985 0.98
  305.0095 C11H11Cl2N2O4+ 1 305.009 1.53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  82.9451 44182.6 123
  118.0652 5629.6 15
  119.0731 26148.2 73
  127.9669 4146 11
  132.0571 14916.2 41
  145.0523 4277.8 12
  146.0604 2860.4 8
  148.0631 3954.2 11
  149.0154 3379.9 9
  150.0236 3301.2 9
  164.0261 4756.8 13
  165.0661 245288 688
  170.0603 6739 18
  178.0502 3264.3 9
  206.0368 20661.3 57
  229.0059 22540 63
  241.006 37519.5 105
  257.996 64024.4 179
  269.9961 3965.4 11
  274.9988 355964.5 999
  286.9988 6999.1 19
  305.0095 141206.5 396
//