ACCESSION: MSBNK-LCSB-LU066254
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 60; 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 3449
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3445
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 12186022.75391
MS$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$SPLASH: splash10-0fk9-1900000000-054debce2e9c19f2422e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 1.8
65.9985 C3NO- 2 65.9985 -0.87
70.946 Cl2H- 1 70.9461 -0.62
71.0139 C3H3O2- 2 71.0139 0.09
78.0349 C5H4N- 1 78.0349 0.05
79.019 C5H3O- 2 79.0189 0.96
82.9461 CHCl2- 1 82.9461 -0.1
84.009 C3H2NO2- 2 84.0091 -0.64
91.0189 C6H3O- 2 91.0189 -0.57
92.0266 C6H4O- 2 92.0268 -1.89
93.0346 C6H5O- 2 93.0346 -0.38
98.0247 C4H4NO2- 2 98.0248 -0.04
105.022 C6H3NO- 2 105.022 0.11
105.0346 C7H5O- 2 105.0346 0.38
106.0298 C6H4NO- 2 106.0298 -0.3
108.0216 C6H4O2- 3 108.0217 -0.68
117.0346 C8H5O- 2 117.0346 -0.01
121.0295 C7H5O2- 3 121.0295 -0.3
122.0247 C6H4NO2- 2 122.0248 -0.81
123.0327 C6H5NO2- 2 123.0326 0.72
124.0404 C6H6NO2- 2 124.0404 0.25
126.9359 C2HCl2O2- 1 126.9359 0.28
131.0377 C8H5NO- 2 131.0377 0.12
133.0297 C8H5O2- 3 133.0295 1.47
134.0375 C8H6O2- 2 134.0373 1.15
135.0325 C7H5NO2- 2 135.0326 -0.85
136.0402 C7H6NO2- 3 136.0404 -1.61
145.0293 C9H5O2- 4 145.0295 -1.56
146.0375 C9H6O2- 2 146.0373 1.29
148.0404 C8H6NO2- 2 148.0404 0.3
150.0199 C7H4NO3- 2 150.0197 1.51
151.0274 C7H5NO3- 3 151.0275 -0.3
152.0353 C7H6NO3- 3 152.0353 -0.38
159.0326 C9H5NO2- 3 159.0326 -0.12
161.0357 C8H5N2O2- 3 161.0357 0.51
162.0198 C8H4NO3- 3 162.0197 0.93
166.0147 C7H4NO4- 2 166.0146 0.58
175.0276 C9H5NO3- 3 175.0275 0.56
176.0352 C9H6NO3- 3 176.0353 -0.9
179.0462 C8H7N2O3- 1 179.0462 -0.13
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0037 2179.9 2
65.9985 2774.7 3
70.946 2649.8 3
71.0139 4301 5
78.0349 83233.8 109
79.019 8301.6 10
82.9461 104381.7 137
84.009 18592.2 24
91.0189 2148.2 2
92.0266 2273.9 2
93.0346 7320.9 9
98.0247 2378.3 3
105.022 9235.6 12
105.0346 2412.9 3
106.0298 17154.9 22
108.0216 5865 7
117.0346 16975.7 22
121.0295 757551.2 999
122.0247 36573.9 48
123.0327 3841.4 5
124.0404 9835 12
126.9359 7213.3 9
131.0377 3663.1 4
133.0297 2137.7 2
134.0375 2218 2
135.0325 16090.7 21
136.0402 5090.7 6
145.0293 3246.6 4
146.0375 2554.1 3
148.0404 21572.9 28
150.0199 5315.8 7
151.0274 306009.8 403
152.0353 107729.3 142
159.0326 24514.5 32
161.0357 11974.1 15
162.0198 14986.8 19
166.0147 4292.1 5
175.0276 2620.8 3
176.0352 3110.1 4
179.0462 4746.2 6
//
