ACCESSION: MSBNK-Eawag-EQ307051
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-0kmi-0945000000-40a09f3f9528bd669823
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9884 NO3- 1 61.9884 0.7
70.9461 Cl2H- 1 70.9461 0.3
82.9461 CHCl2- 1 82.9461 0.25
84.0092 C3H2NO2- 1 84.0091 0.57
86.0248 C3H4NO2- 1 86.0248 0.33
98.0249 C4H4NO2- 2 98.0248 1.51
121.0296 C7H5O2- 2 121.0295 0.47
122.0245 C6H4NO2- 1 122.0248 -1.74
125.9519 C2H2Cl2NO- 1 125.9519 -0.18
126.936 C2HCl2O2- 1 126.9359 0.41
134.0015 C4H5ClNO2- 3 134.0014 0.67
148.0405 C8H6NO2- 2 148.0404 1
150.0196 C7H4NO3- 2 150.0197 -0.78
151.0275 C7H5NO3- 2 151.0275 -0.01
152.0353 C7H6NO3- 2 152.0353 -0.04
159.0324 C9H5NO2- 2 159.0326 -1.24
160.0405 C9H6NO2- 2 160.0404 0.36
164.0356 C8H6NO3- 2 164.0353 1.42
166.0147 C7H4NO4- 2 166.0146 0.66
175.0515 C9H7N2O2- 1 175.0513 1.14
176.0353 C9H6NO3- 2 176.0353 -0.26
179.0461 C8H7N2O3- 1 179.0462 -0.87
191.0468 C9H7N2O3- 1 191.0462 3.27
194.0458 C9H8NO4- 2 194.0459 -0.37
207.0411 C9H7N2O4- 1 207.0411 -0.29
219.041 C10H7N2O4- 1 219.0411 -0.82
237.0517 C10H9N2O5- 1 237.0517 -0.02
249.0517 C11H9N2O5- 1 249.0517 0.1
257.0335 C10H10ClN2O4- 1 257.0335 0.28
321.0051 C11H11Cl2N2O5- 1 321.0051 0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
61.9884 50317.3 1
70.9461 183237.3 7
82.9461 125781.4 4
84.0092 345246.5 13
86.0248 55205.1 2
98.0249 50088.8 1
121.0296 1087437.1 42
122.0245 250649.8 9
125.9519 1019638 39
126.936 1014508.8 39
134.0015 254070.2 9
148.0405 300476.4 11
150.0196 235094.8 9
151.0275 3254092.8 125
152.0353 21684207.2 837
159.0324 53850.7 2
160.0405 130383 5
164.0356 59762.8 2
166.0147 46634.5 1
175.0515 45231.7 1
176.0353 4541439.7 175
179.0461 26536.2 1
191.0468 28843.9 1
194.0458 9889068 382
207.0411 395734.2 15
219.041 593074.5 22
237.0517 1134086.5 43
249.0517 2911145.5 112
257.0335 16933487.1 654
321.0051 25854479.8 999
//
