ACCESSION: MSBNK-Eawag-EQ307054
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0uk9-1900000000-4c6518583a7488591aa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9987 C3NO- 2 65.9985 2.47
70.9461 Cl2H- 1 70.9461 -0.27
71.0139 C3H3O2- 1 71.0139 1.23
78.0349 C5H4N- 1 78.0349 0.35
79.019 C5H3O- 2 79.0189 1.29
82.9461 CHCl2- 1 82.9461 0.13
84.0091 C3H2NO2- 1 84.0091 0.22
86.0248 C3H4NO2- 1 86.0248 0.56
90.0348 C6H4N- 1 90.0349 -1.14
92.0267 C6H4O- 1 92.0268 -0.8
93.0347 C6H5O- 2 93.0346 1.09
98.0248 C4H4NO2- 2 98.0248 0.18
105.0221 C6H3NO- 2 105.022 0.45
105.0347 C7H5O- 2 105.0346 0.78
106.0299 C6H4NO- 2 106.0298 0.87
117.0347 C8H5O- 2 117.0346 0.87
118.0426 C8H6O- 2 118.0424 1.67
121.0296 C7H5O2- 2 121.0295 0.39
122.0249 C6H4NO2- 2 122.0248 1.3
123.0324 C6H5NO2- 1 123.0326 -1.28
124.0405 C6H6NO2- 2 124.0404 0.63
126.9359 C2HCl2O2- 1 126.9359 0.01
135.0327 C7H5NO2- 2 135.0326 0.91
136.0402 C7H6NO2- 2 136.0404 -1.12
146.0373 C9H6O2- 2 146.0373 0.01
148.0406 C8H6NO2- 2 148.0404 1.2
150.0196 C7H4NO3- 2 150.0197 -0.18
151.0275 C7H5NO3- 2 151.0275 -0.08
152.0353 C7H6NO3- 2 152.0353 -0.11
159.0326 C9H5NO2- 2 159.0326 0.27
161.0358 C8H5N2O2- 1 161.0357 0.99
162.0197 C8H4NO3- 2 162.0197 0.21
176.0348 C9H6NO3- 1 176.0353 -3.05
179.0461 C8H7N2O3- 1 179.0462 -0.48
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.9987 22774.3 2
70.9461 58494.7 5
71.0139 41433.3 3
78.0349 1540093 147
79.019 119803.7 11
82.9461 1604753 153
84.0091 386479.3 37
86.0248 47286.8 4
90.0348 23686.3 2
92.0267 38996.7 3
93.0347 127377.1 12
98.0248 35756.6 3
105.0221 172408.9 16
105.0347 32560.9 3
106.0299 272403.5 26
117.0347 152116.3 14
118.0426 54261 5
121.0296 10420871.9 999
122.0249 501018.5 48
123.0324 56626 5
124.0405 135821 13
126.9359 191979.8 18
135.0327 306631.5 29
136.0402 124300.5 11
146.0373 47834.7 4
148.0406 718855.4 68
150.0196 49369.5 4
151.0275 5637747.5 540
152.0353 5269069.5 505
159.0326 364414.1 34
161.0358 119904.9 11
162.0197 160986 15
176.0348 207931.7 19
179.0461 121810.4 11
//
