ACCESSION: MSBNK-Eawag-EQ307056
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-d4ac63e9260ab31ac6b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0349 C5H4N- 1 78.0349 -0.03
79.0191 C5H3O- 2 79.0189 1.54
82.9461 CHCl2- 1 82.9461 0.49
84.0092 C3H2NO2- 1 84.0091 0.57
90.0351 C6H4N- 1 90.0349 2.3
92.0267 C6H4O- 1 92.0268 -0.58
93.0347 C6H5O- 2 93.0346 1.09
105.0346 C7H5O- 2 105.0346 0.49
106.03 C6H4NO- 2 106.0298 1.16
108.0219 C6H4O2- 2 108.0217 1.69
117.0348 C8H5O- 2 117.0346 1.38
121.0296 C7H5O2- 2 121.0295 0.64
122.025 C6H4NO2- 2 122.0248 1.79
124.0404 C6H6NO2- 2 124.0404 0.23
135.0327 C7H5NO2- 2 135.0326 0.99
147.0453 C9H7O2- 2 147.0452 1.27
148.0407 C5H9ClN2O- 2 148.0409 -1.41
151.0274 C7H5NO3- 2 151.0275 -0.28
152.0356 C7H6NO3- 2 152.0353 1.6
159.0326 C9H5NO2- 2 159.0326 0.02
161.0356 C8H5N2O2- 1 161.0357 -0.13
162.0198 C8H4NO3- 2 162.0197 0.76
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
78.0349 416948.7 47
79.0191 54580.7 6
82.9461 904756.7 103
84.0092 54859.4 6
90.0351 26807 3
91.0189 125364.336 14
92.0267 150719 17
93.0347 177435.1 20
105.0346 38317.5 4
106.03 118062.1 13
108.0219 192508.5 22
117.0348 147448.3 16
120.0218 101996.587 11
121.0296 8736611.3 999
122.025 189447.6 21
124.0404 54739.8 6
135.0327 107726.8 12
147.0453 76745.8 8
148.0407 37801 4
151.0274 863604.7 98
152.0356 59665.4 6
159.0326 36521.5 4
161.0356 31877.9 3
162.0198 36950.6 4
//
