ACCESSION: MSBNK-Eawag-EQ307052
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-0900000000-64dbb16119292f4410e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9884 NO3- 1 61.9884 0.86
70.9462 Cl2H- 1 70.9461 1
78.035 C5H4N- 1 78.0349 0.48
82.9461 CHCl2- 1 82.9461 0.13
84.0091 C3H2NO2- 1 84.0091 0.33
86.0248 C3H4NO2- 1 86.0248 0.33
98.0248 C4H4NO2- 2 98.0248 0.49
105.0219 C6H3NO- 1 105.022 -0.88
106.0297 C6H4NO- 1 106.0298 -1.3
118.0425 C8H6O- 2 118.0424 0.82
121.0296 C7H5O2- 2 121.0295 0.39
122.0248 C6H4NO2- 2 122.0248 0.64
125.952 C2H2Cl2NO- 1 125.9519 0.61
126.936 C2HCl2O2- 1 126.9359 0.57
134.0013 C4H5ClNO2- 3 134.0014 -1.19
135.0326 C7H5NO2- 2 135.0326 0.17
136.0405 C7H6NO2- 2 136.0404 0.79
148.0405 C8H6NO2- 2 148.0404 0.93
150.0198 C7H4NO3- 2 150.0197 1.16
151.0275 C7H5NO3- 2 151.0275 0.32
152.0353 C7H6NO3- 2 152.0353 -0.24
153.0541 C6H7N3O2- 1 153.0544 -1.99
159.0324 C9H5NO2- 2 159.0326 -0.99
160.0401 C9H6NO2- 1 160.0404 -2.01
161.0361 C8H5N2O2- 1 161.0357 3.04
162.0197 C8H4NO3- 2 162.0197 0.33
164.0358 C5H9ClN2O2- 2 164.0358 -0.08
166.0145 C7H4NO4- 2 166.0146 -0.37
175.0514 C9H7N2O2- 1 175.0513 0.68
176.0352 C9H6NO3- 2 176.0353 -0.44
179.0462 C8H7N2O3- 1 179.0462 -0.37
191.0468 C9H7N2O3- 1 191.0462 2.85
192.0303 C9H6NO4- 2 192.0302 0.2
194.0459 C9H8NO4- 2 194.0459 -0.16
207.0412 C9H7N2O4- 1 207.0411 0.14
219.0411 C10H7N2O4- 1 219.0411 -0.09
237.0524 C10H9N2O5- 1 237.0517 3.14
249.0518 C11H9N2O5- 1 249.0517 0.34
257.0334 C10H10ClN2O4- 1 257.0335 -0.11
321.005 C11H11Cl2N2O5- 1 321.0051 -0.16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
61.9884 63477.5 2
70.9462 136880.4 5
78.035 343905 12
82.9461 693628.7 25
84.0091 455657 16
86.0248 48767.5 1
98.0248 163039.4 5
105.0219 44186.6 1
106.0297 56015.9 2
118.0425 209762.2 7
121.0296 3160487.2 116
122.0248 302170.6 11
125.952 420051.4 15
126.936 1090827.1 40
134.0013 61228.5 2
135.0326 37959.3 1
136.0405 111277.7 4
148.0405 1369389.9 50
150.0198 361647.7 13
151.0275 8895643.5 326
152.0353 27217121.8 999
153.0541 42494.8 1
159.0324 331563.6 12
160.0401 70589.2 2
161.0361 45820.6 1
162.0197 142841.5 5
164.0358 45221.7 1
166.0145 171701.7 6
175.0514 128688.7 4
176.0352 4587453.7 168
179.0462 254837.4 9
191.0468 37465 1
192.0303 28007.1 1
194.0459 1464421.4 53
207.0412 47176.4 1
219.0411 510187.9 18
237.0524 35124.5 1
249.0518 466474.1 17
257.0334 1004181.6 36
321.005 236546.1 8
//
