ACCESSION: MSBNK-LCSB-LU066255
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 75; 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 3476
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3473
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 10598369.55469
MS$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$SPLASH: splash10-00di-1900000000-fa523a13b2bb4ee39a9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.32
70.946 Cl2H- 1 70.9461 -0.62
71.0139 C3H3O2- 2 71.0139 1.28
78.0349 C5H4N- 1 78.0349 0.05
79.0189 C5H3O- 2 79.0189 -0.49
82.9461 CHCl2- 1 82.9461 0.17
84.0091 C3H2NO2- 2 84.0091 0.09
91.019 C6H3O- 2 91.0189 0.19
93.0346 C6H5O- 2 93.0346 0.28
95.0138 C5H3O2- 2 95.0139 -0.57
105.022 C6H3NO- 2 105.022 -0.47
105.0346 C7H5O- 2 105.0346 0.52
106.0298 C6H4NO- 2 106.0298 -0.3
108.0219 C6H4O2- 3 108.0217 1.72
117.0346 C8H5O- 2 117.0346 0.45
121.0295 C7H5O2- 3 121.0295 -0.05
122.0247 C6H4NO2- 2 122.0248 -0.18
123.0451 C7H7O2- 2 123.0452 -0.48
124.0403 C6H6NO2- 2 124.0404 -0.67
126.9362 C2HCl2O2- 1 126.9359 1.97
132.0218 C8H4O2- 3 132.0217 0.65
135.0326 C7H5NO2- 2 135.0326 0.05
145.0295 C9H5O2- 3 145.0295 0.02
147.0452 C9H7O2- 2 147.0452 0.37
148.0404 C8H6NO2- 3 148.0404 -0.01
151.0275 C7H5NO3- 3 151.0275 0.1
152.0352 C7H6NO3- 3 152.0353 -0.88
159.0325 C9H5NO2- 3 159.0326 -0.69
161.0355 C8H5N2O2- 3 161.0357 -1.01
162.0197 C8H4NO3- 3 162.0197 0.37
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0035 2604.9 4
70.946 2088.9 3
71.0139 1836.1 3
78.0349 35406.3 58
79.0189 3344.4 5
82.9461 64632.9 106
84.0091 9408.7 15
91.019 8178.5 13
93.0346 9197.8 15
95.0138 4978.5 8
105.022 5280.9 8
105.0346 5280.1 8
106.0298 8899.3 14
108.0219 11117.3 18
117.0346 16800.4 27
121.0295 603781.9 999
122.0247 20875.3 34
123.0451 2473.5 4
124.0403 4878.9 8
126.9362 1873.4 3
132.0218 2913.8 4
135.0326 7516.1 12
145.0295 3724.1 6
147.0452 6897.8 11
148.0404 4471.6 7
151.0275 92326.5 152
152.0352 8246.1 13
159.0325 7226.9 11
161.0355 4795.6 7
162.0197 4067.8 6
//
