ACCESSION: MSBNK-LCSB-LU066252
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 30; 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 3457
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3455
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11003442.99072
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$SPLASH: splash10-0udi-0900000000-43b6d62fb22a12028a47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.11
  70.9461 Cl2H- 1 70.9461 0.35
  78.035 C5H4N- 1 78.0349 0.93
  82.9461 CHCl2- 1 82.9461 0.27
  84.0091 C3H2NO2- 2 84.0091 0.45
  86.0248 C3H4NO2- 2 86.0248 1.06
  91.0192 C6H3O- 2 91.0189 2.53
  93.0346 C6H5O- 2 93.0346 -0.13
  98.0247 C4H4NO2- 2 98.0248 -0.66
  105.0222 C6H3NO- 2 105.022 1.49
  108.0216 C6H4O2- 3 108.0217 -0.33
  109.0297 C6H5O2- 3 109.0295 2.02
  118.0296 C7H4NO- 2 118.0298 -1.89
  119.0139 C7H3O2- 3 119.0139 0.2
  121.0295 C7H5O2- 3 121.0295 0.26
  122.0248 C6H4NO2- 2 122.0248 0.26
  125.952 C2H2Cl2NO- 1 125.9519 0.57
  126.9359 C2HCl2O2- 1 126.9359 0.1
  131.0375 C8H5NO- 2 131.0377 -1.28
  133.0296 C8H5O2- 3 133.0295 0.79
  136.0405 C7H6NO2- 2 136.0404 1.09
  137.0243 C7H5O3- 3 137.0244 -0.97
  138.0198 C6H4NO3- 2 138.0197 1.18
  146.0373 C9H6O2- 3 146.0373 -0.38
  148.0405 C8H6NO2- 2 148.0404 0.51
  150.0197 C7H4NO3- 3 150.0197 0.08
  151.0276 C7H5NO3- 3 151.0275 0.41
  152.0353 C7H6NO3- 3 152.0353 0.02
  159.0326 C9H5NO2- 3 159.0326 -0.12
  160.0404 C9H6NO2- 3 160.0404 -0.29
  161.0356 C8H5N2O2- 3 161.0357 -0.06
  166.0146 C7H4NO4- 2 166.0146 0.3
  166.0507 C8H8NO3- 2 166.051 -1.31
  175.0516 C9H7N2O2- 1 175.0513 1.66
  176.0353 C9H6NO3- 3 176.0353 0.14
  179.0463 C8H7N2O3- 1 179.0462 0.72
  192.0303 C9H6NO4- 2 192.0302 0.36
  194.0459 C9H8NO4- 2 194.0459 -0.01
  207.0411 C9H7N2O4- 1 207.0411 -0.34
  219.041 C10H7N2O4- 1 219.0411 -0.53
  249.0517 C11H9N2O5- 1 249.0517 -0.07
  257.0336 C10H10ClN2O4- 1 257.0335 0.4
  321.0051 C11H11Cl2N2O5- 1 321.0051 0.19
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  61.9884 18585.6 13
  70.9461 9563.1 7
  78.035 26846.4 19
  82.9461 44392.7 32
  84.0091 32042.8 23
  86.0248 3595.2 2
  91.0192 3962.9 2
  93.0346 9844.4 7
  98.0247 11971.8 8
  105.0222 4032.4 2
  108.0216 9806.6 7
  109.0297 3406.6 2
  118.0296 4880.3 3
  119.0139 7547.4 5
  121.0295 299264.7 221
  122.0248 69595.7 51
  125.952 30862.5 22
  126.9359 82991.7 61
  131.0375 3889.7 2
  133.0296 2179.8 1
  136.0405 8097.2 6
  137.0243 5535.8 4
  138.0198 3576.1 2
  146.0373 13823.9 10
  148.0405 111061.3 82
  150.0197 54731.6 40
  151.0276 684788.6 507
  152.0353 1347818.2 999
  159.0326 26301.1 19
  160.0404 11653.6 8
  161.0356 5893.7 4
  166.0146 35591.7 26
  166.0507 20975.6 15
  175.0516 8174 6
  176.0353 314162.6 232
  179.0463 19921.1 14
  192.0303 3793.4 2
  194.0459 83350.1 61
  207.0411 6823.3 5
  219.041 29672.5 21
  249.0517 23105.5 17
  257.0336 61001.1 45
  321.0051 15567.9 11
//