ACCESSION: MSBNK-Eawag-EQ307053
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0udi-0900000000-5c8fbcad8e93fa9f2906
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9883 NO3- 1 61.9884 -0.43
70.9461 Cl2H- 1 70.9461 0.01
71.0139 C3H3O2- 1 71.0139 -0.04
78.0349 C5H4N- 1 78.0349 0.22
79.019 C5H3O- 1 79.0189 1.03
82.9461 CHCl2- 1 82.9461 0.25
84.0092 C3H2NO2- 2 84.0091 1.53
86.0249 C3H4NO2- 2 86.0248 1.26
92.0267 C6H4O- 1 92.0268 -0.36
93.0348 C6H5O- 2 93.0346 2.17
98.0248 C4H4NO2- 2 98.0248 0.49
105.0221 C6H3NO- 2 105.022 0.55
106.0299 C6H4NO- 2 106.0298 0.5
117.0348 C8H5O- 2 117.0346 1.55
118.0426 C8H6O- 2 118.0424 1.41
121.0296 C7H5O2- 2 121.0295 0.55
122.0249 C6H4NO2- 2 122.0248 0.8
123.0325 C6H5NO2- 2 123.0326 -0.63
124.0402 C6H6NO2- 1 124.0404 -1.79
125.9518 C2H2Cl2NO- 1 125.9519 -1.13
126.936 C2HCl2O2- 1 126.9359 0.72
135.0327 C7H5NO2- 2 135.0326 0.76
136.0405 C7H6NO2- 2 136.0404 0.94
146.0374 C9H6O2- 2 146.0373 0.36
148.0405 C8H6NO2- 2 148.0404 0.59
150.0197 C7H4NO3- 2 150.0197 0.49
151.0275 C7H5NO3- 2 151.0275 0.12
152.0353 C7H6NO3- 2 152.0353 0.02
153.0544 C6H7N3O2- 2 153.0544 0.29
159.0326 C9H5NO2- 2 159.0326 0.08
161.0357 C8H5N2O2- 1 161.0357 0.49
162.0197 C8H4NO3- 2 162.0197 0.14
164.0354 C8H6NO3- 2 164.0353 0.63
166.0145 C7H4NO4- 2 166.0146 -0.49
175.0508 C9H7N2O2- 1 175.0513 -2.75
176.0352 C9H6NO3- 2 176.0353 -0.44
179.0462 C8H7N2O3- 1 179.0462 0.14
192.03 C9H6NO4- 2 192.0302 -1.36
194.0459 C9H8NO4- 2 194.0459 0.1
219.0413 C10H7N2O4- 1 219.0411 0.82
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
61.9883 24625.6 2
70.9461 116676.1 9
71.0139 59633.9 5
78.0349 1409682.7 120
79.019 33082.6 2
82.9461 1134574.1 96
84.0092 405968.5 34
86.0249 55701.6 4
92.0267 48001.8 4
93.0348 32428 2
98.0248 75766.5 6
105.0221 122091.7 10
106.0299 147024.4 12
117.0348 76577.1 6
118.0426 176961 15
121.0296 8298395.2 707
122.0249 376262.6 32
123.0325 101830.3 8
124.0402 101050.3 8
125.9518 116860.2 9
126.936 427251.9 36
135.0327 220253.2 18
136.0405 156643.4 13
146.0374 169135.2 14
148.0405 1110864 94
150.0197 140169.2 11
151.0275 6893090.2 587
152.0353 11718709.1 999
153.0544 27026.9 2
159.0326 390071.1 33
161.0357 148558.3 12
162.0197 182358.6 15
164.0354 55512.4 4
166.0145 50564 4
175.0508 34798.2 2
176.0352 711623.3 60
179.0462 289148.9 24
192.03 26322 2
194.0459 44587.9 3
219.0413 29051.2 2
//
