ACCESSION: MSBNK-Eawag-EQ307055
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3070
CH$NAME: Chloramphenicol
CH$NAME: CLM
CH$NAME: 2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12Cl2N2O5
CH$EXACT_MASS: 322.01233
CH$SMILES: c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CH$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: KEGG
C00918
CH$LINK: PUBCHEM
CID:5959
CH$LINK: INCHIKEY
WIIZWVCIJKGZOK-RKDXNWHRSA-N
CH$LINK: CHEMSPIDER
5744
CH$LINK: COMPTOX
DTXSID7020265
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.0054
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-1900000000-00574ed667d64b4a45e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.8
71.0137 C3H3O2- 1 71.0139 -2.43
78.035 C5H4N- 1 78.0349 0.61
79.019 C5H3O- 1 79.0189 1.16
82.9461 CHCl2- 1 82.9461 0.25
84.0091 C3H2NO2- 1 84.0091 -0.14
92.0267 C6H4O- 1 92.0268 -0.8
93.0347 C6H5O- 2 93.0346 1.09
105.022 C6H3NO- 2 105.022 -0.21
105.0346 C7H5O- 2 105.0346 0.4
106.0299 C6H4NO- 2 106.0298 0.59
108.0219 C6H4O2- 2 108.0217 1.96
117.0348 C8H5O- 2 117.0346 1.81
121.0296 C7H5O2- 2 121.0295 0.64
122.0249 C6H4NO2- 2 122.0248 1.13
123.0331 C6H5NO2- 2 123.0326 3.84
124.0403 C6H6NO2- 2 124.0404 -0.82
135.0326 C7H5NO2- 2 135.0326 0.54
136.0405 C7H6NO2- 2 136.0404 0.94
147.0452 C9H7O2- 2 147.0452 0.46
148.0407 C5H9ClN2O- 2 148.0409 -1.48
151.0275 C7H5NO3- 2 151.0275 0.12
152.0353 C7H6NO3- 2 152.0353 0.22
159.0325 C9H5NO2- 2 159.0326 -0.48
161.0357 C8H5N2O2- 1 161.0357 0.24
162.0197 C8H4NO3- 2 162.0197 0.33
164.0358 C5H9ClN2O2- 2 164.0358 -0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.9986 39809.7 3
71.0137 23622.5 2
78.035 818421 78
79.019 46715 4
82.9461 1183536.2 113
84.0091 200841.6 19
92.0267 47257.3 4
93.0347 160316 15
105.022 63586.8 6
105.0346 61421.4 5
106.0299 113121.6 10
108.0219 125243.3 11
117.0348 191264.8 18
121.0296 10441959.4 999
122.0249 407402.3 38
123.0331 25466.1 2
124.0403 100628.7 9
135.0326 230761.7 22
136.0405 39434.5 3
147.0452 57070.6 5
148.0407 156642.4 14
151.0275 2793210.1 267
152.0353 749469.7 71
159.0325 230816 22
161.0357 61561.2 5
162.0197 109221.3 10
164.0358 35113.4 3
//
