ACCESSION: MSBNK-LCSB-LU066256
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 90; 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 3461
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3459
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 15522869.60938
MS$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$SPLASH: splash10-00di-1900000000-7f8a42a686c5928c92a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.56
65.9985 C3NO- 2 65.9985 -0.41
78.035 C5H4N- 1 78.0349 0.73
79.0191 C5H3O- 2 79.0189 1.92
82.9461 CHCl2- 1 82.9461 0.17
84.0091 C3H2NO2- 2 84.0091 0.18
91.0189 C6H3O- 2 91.0189 0.02
93.0346 C6H5O- 2 93.0346 0.44
95.0139 C5H3O2- 2 95.0139 0.15
105.022 C6H3NO- 2 105.022 0.33
105.0346 C7H5O- 2 105.0346 -0.13
106.0299 C6H4NO- 2 106.0298 0.13
108.0217 C6H4O2- 3 108.0217 0.17
117.0345 C8H5O- 2 117.0346 -0.85
121.0295 C7H5O2- 3 121.0295 -0.05
122.0249 C6H4NO2- 2 122.0248 1.19
123.0453 C7H7O2- 2 123.0452 1.01
124.0404 C6H6NO2- 2 124.0404 0.25
131.0376 C8H5NO- 2 131.0377 -0.23
132.0215 C8H4O2- 3 132.0217 -1.2
145.0296 C9H5O2- 3 145.0295 0.86
147.0451 C9H7O2- 2 147.0452 -0.05
151.0275 C7H5NO3- 3 151.0275 -0.2
161.0355 C8H5N2O2- 3 161.0357 -0.72
162.0197 C8H4NO3- 3 162.0197 -0.1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0035 2354.4 3
65.9985 4003.5 6
78.035 16067.6 26
79.0191 1955.8 3
82.9461 51761.1 85
84.0091 8802.4 14
91.0189 16519.4 27
93.0346 20584.4 33
95.0139 10335.5 17
105.022 3704.8 6
105.0346 2899.2 4
106.0299 4744 7
108.0217 28469.2 46
117.0345 16229 26
121.0295 605699.1 999
122.0249 14426.7 23
123.0453 2616 4
124.0404 2857.6 4
131.0376 2903.7 4
132.0215 2562.5 4
145.0296 4082.5 6
147.0451 8200.1 13
151.0275 24639.1 40
161.0355 2956.2 4
162.0197 2523.7 4
//
