ACCESSION: MSBNK-LCSB-LU066251
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 662
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3458
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3457
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 322.0123
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.753 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 321.005
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14760940.21094
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 2.99.2

PK$SPLASH: splash10-0kmi-0933000000-7e2f80b8ced4c335c45f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.05
  70.946 Cl2H- 1 70.9461 -0.94
  82.9461 CHCl2- 1 82.9461 0.36
  84.0091 C3H2NO2- 2 84.0091 0.45
  86.0249 C3H4NO2- 2 86.0248 1.32
  93.0345 C6H5O- 2 93.0346 -0.79
  98.0248 C4H4NO2- 2 98.0248 0.59
  108.0217 C6H4O2- 3 108.0217 0.09
  109.0294 C6H5O2- 3 109.0295 -1.2
  119.0138 C7H3O2- 3 119.0139 -0.82
  121.0295 C7H5O2- 3 121.0295 0.01
  122.0248 C6H4NO2- 2 122.0248 0.01
  125.9519 C2H2Cl2NO- 1 125.9519 -0.03
  126.9359 C2HCl2O2- 1 126.9359 0.16
  136.0406 C7H6NO2- 2 136.0404 1.2
  137.0243 C7H5O3- 4 137.0244 -1.08
  146.0374 C9H6O2- 2 146.0373 0.56
  148.0404 C8H6NO2- 2 148.0404 0.2
  150.0196 C7H4NO3- 3 150.0197 -0.12
  151.0275 C7H5NO3- 3 151.0275 0
  152.0353 C7H6NO3- 3 152.0353 -0.18
  159.0327 C9H5NO2- 3 159.0326 0.55
  160.0404 C9H6NO2- 3 160.0404 0.19
  164.0353 C8H6NO3- 3 164.0353 -0.25
  166.0145 C7H4NO4- 2 166.0146 -0.43
  166.051 C8H8NO3- 2 166.051 0.34
  175.0513 C9H7N2O2- 1 175.0513 -0.25
  176.0353 C9H6NO3- 3 176.0353 -0.03
  179.0469 C8H7N2O3- 1 179.0462 4.05
  192.0298 C9H6NO4- 2 192.0302 -2.19
  194.0458 C9H8NO4- 2 194.0459 -0.24
  207.0411 C9H7N2O4- 1 207.0411 0.03
  219.0411 C10H7N2O4- 1 219.0411 0.03
  249.0517 C11H9N2O5- 1 249.0517 -0.01
  257.0335 C10H10ClN2O4- 1 257.0335 0.28
  321.005 C11H11Cl2N2O5- 1 321.0051 -0.19
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  61.9884 19698.5 12
  70.946 13273.5 8
  82.9461 8729.7 5
  84.0091 28785.9 18
  86.0249 5580 3
  93.0345 3854.6 2
  98.0248 4672.4 3
  108.0217 13968.3 9
  109.0294 3367.7 2
  119.0138 4200.2 2
  121.0295 182943.4 118
  122.0248 63631.8 41
  125.9519 87964.7 56
  126.9359 95963.6 62
  136.0406 2238.3 1
  137.0243 4482.5 2
  146.0374 2735.3 1
  148.0404 26291.6 17
  150.0196 49226.4 31
  151.0275 413601.8 267
  152.0353 1308844.6 846
  159.0327 5211.9 3
  160.0404 9159 5
  164.0353 10399.4 6
  166.0145 38665.9 25
  166.051 7445.9 4
  175.0513 7376.7 4
  176.0353 429437.2 277
  179.0469 5114.5 3
  192.0298 3355.6 2
  194.0458 804303.4 520
  207.0411 29800.5 19
  219.0411 64708.3 41
  249.0517 198177.2 128
  257.0335 1279226.5 827
  321.005 1544223.6 999
//