ACCESSION: MSBNK-LCSB-LU066253
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 45; 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 3469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3467
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13845445.87939
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$SPLASH: splash10-0uk9-1900000000-c1d14edfe3caf39986be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.35
  65.9988 C3NO- 2 65.9985 3.64
  70.9461 Cl2H- 1 70.9461 0.03
  71.0138 C3H3O2- 2 71.0139 -0.34
  78.0349 C5H4N- 1 78.0349 0.34
  79.0189 C5H3O- 2 79.0189 -0.2
  82.9461 CHCl2- 1 82.9461 0.17
  84.0091 C3H2NO2- 2 84.0091 0.27
  86.0249 C3H4NO2- 2 86.0248 1.86
  91.019 C6H3O- 2 91.0189 0.77
  92.0267 C6H4O- 2 92.0268 -0.9
  93.0345 C6H5O- 2 93.0346 -1.44
  95.0138 C5H3O2- 2 95.0139 -0.41
  98.0247 C4H4NO2- 2 98.0248 -0.12
  105.0221 C6H3NO- 2 105.022 0.91
  106.0298 C6H4NO- 2 106.0298 -0.3
  108.0217 C6H4O2- 3 108.0217 -0.19
  117.0345 C8H5O- 2 117.0346 -0.98
  118.0298 C7H4NO- 2 118.0298 -0.01
  121.0295 C7H5O2- 3 121.0295 0.14
  122.0248 C6H4NO2- 2 122.0248 0.01
  123.0327 C6H5NO2- 2 123.0326 1.03
  124.0406 C6H6NO2- 2 124.0404 1.91
  125.952 C2H2Cl2NO- 1 125.9519 0.76
  126.936 C2HCl2O2- 1 126.9359 0.46
  131.0375 C8H5NO- 2 131.0377 -1.51
  133.0296 C8H5O2- 3 133.0295 0.9
  134.0375 C8H6O2- 2 134.0373 1.03
  135.0326 C7H5NO2- 2 135.0326 0.17
  136.0404 C7H6NO2- 2 136.0404 -0.37
  137.0246 C7H5O3- 3 137.0244 1.37
  138.0197 C6H4NO3- 2 138.0197 0.29
  146.0374 C9H6O2- 2 146.0373 0.35
  148.0405 C8H6NO2- 2 148.0404 0.4
  150.0198 C7H4NO3- 2 150.0197 0.69
  151.0275 C7H5NO3- 3 151.0275 0.1
  152.0353 C7H6NO3- 3 152.0353 -0.08
  159.0325 C9H5NO2- 3 159.0326 -0.4
  161.0356 C8H5N2O2- 3 161.0357 -0.25
  162.0198 C8H4NO3- 3 162.0197 1.03
  164.0355 C8H6NO3- 3 164.0353 1.33
  166.0144 C7H4NO4- 2 166.0146 -0.98
  166.051 C8H8NO3- 2 166.051 0.07
  175.0269 C9H5NO3- 3 175.0275 -3.1
  176.0353 C9H6NO3- 3 176.0353 -0.12
  179.0463 C8H7N2O3- 1 179.0462 0.21
  194.0459 C9H8NO4- 2 194.0459 -0.09
  219.0412 C10H7N2O4- 1 219.0411 0.1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.9884 8644.2 12
  65.9988 2521.5 3
  70.9461 7109.9 10
  71.0138 6192.9 8
  78.0349 120489.7 170
  79.0189 3373.8 4
  82.9461 112091.7 158
  84.0091 31751.4 44
  86.0249 3636.4 5
  91.019 2651.7 3
  92.0267 3752.1 5
  93.0345 9468 13
  95.0138 4512.9 6
  98.0247 6442.6 9
  105.0221 13752.4 19
  106.0298 12684.1 17
  108.0217 7242.1 10
  117.0345 4886.3 6
  118.0298 3741.7 5
  121.0295 707365.4 999
  122.0248 54755 77
  123.0327 6966.4 9
  124.0406 9845.4 13
  125.952 6887 9
  126.936 30368.2 42
  131.0375 3795 5
  133.0296 3862.4 5
  134.0375 2386.9 3
  135.0326 17283.1 24
  136.0404 11099.9 15
  137.0246 2346.4 3
  138.0197 2776.6 3
  146.0374 7381.8 10
  148.0405 90171 127
  150.0198 27767.2 39
  151.0275 645534 911
  152.0353 653939 923
  159.0325 40898 57
  161.0356 12302.6 17
  162.0198 18991.6 26
  164.0355 6004.5 8
  166.0144 22302.3 31
  166.051 6190.4 8
  175.0269 2184.6 3
  176.0353 49482.8 69
  179.0463 18665.3 26
  194.0459 3116.1 4
  219.0412 4847.1 6
//