ACCESSION: MSBNK-Eawag-EQ307003
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 305.0091
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0196
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: splash10-014i-1940000000-be07d702045f4d3e05ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9949 CH3ClN+ 1 63.9949 0.42
78.0464 C6H6+ 1 78.0464 0.24
82.9449 CHCl2+ 1 82.945 -0.5
90.0463 C7H6+ 1 90.0464 -1.13
91.054 C7H7+ 1 91.0542 -2.05
92.0494 C6H6N+ 1 92.0495 -1.36
92.0619 C7H8+ 1 92.0621 -1.76
102.0463 C8H6+ 1 102.0464 -1
103.0542 C8H7+ 1 103.0542 -0.65
104.0621 C8H8+ 1 104.0621 0.46
105.0333 C7H5O+ 1 105.0335 -2.01
106.0413 C7H6O+ 2 106.0413 -0.34
107.073 C7H9N+ 1 107.073 0.74
109.9558 C2H2Cl2N+ 1 109.9559 -0.46
115.0542 C9H7+ 1 115.0542 -0.58
117.0571 C8H7N+ 1 117.0573 -1.88
118.0412 C8H6O+ 1 118.0413 -0.9
118.065 C8H8N+ 1 118.0651 -1.23
119.0729 C8H9N+ 1 119.073 -0.34
120.0569 C8H8O+ 2 120.057 -0.47
121.0521 C7H7NO+ 2 121.0522 -0.7
127.9664 C2H4Cl2NO+ 2 127.9664 -0.12
128.0619 C10H8+ 1 128.0621 -1.11
129.0572 C9H7N+ 1 129.0573 -1.01
130.0652 C9H8N+ 1 130.0651 0.49
131.0492 C9H7O+ 2 131.0491 0.52
131.073 C9H9N+ 1 131.073 0.07
132.057 C9H8O+ 2 132.057 -0.05
134.0601 C8H8NO+ 2 134.06 0.82
135.0678 C8H9NO+ 2 135.0679 -0.11
136.0392 C7H6NO2+ 2 136.0393 -0.7
138.0231 C8H7Cl+ 1 138.0231 0.22
139.9667 C3H4Cl2NO+ 1 139.9664 1.53
142.0652 C10H8N+ 1 142.0651 0.31
145.0523 C9H7NO+ 2 145.0522 0.79
145.0648 C10H9O+ 2 145.0648 0.27
146.06 C9H8NO+ 2 146.06 -0.14
148.0393 C8H6NO2+ 2 148.0393 -0.03
148.0631 C8H8N2O+ 1 148.0631 -0.23
149.0154 C9H6Cl+ 1 149.0153 0.78
149.0472 C8H7NO2+ 2 149.0471 0.54
150.0231 C9H7Cl+ 1 150.0231 0.14
151.0628 C8H9NO2+ 2 151.0628 0.07
158.06 C10H8NO+ 2 158.06 -0.13
160.0632 C9H8N2O+ 1 160.0631 0.22
161.0473 C9H7NO2+ 2 161.0471 1.12
162.0548 C9H8NO2+ 2 162.055 -0.77
163.031 C10H8Cl+ 1 163.0309 0.4
164.0262 C9H7ClN+ 1 164.0262 0.35
164.0581 C8H8N2O2+ 1 164.058 0.31
165.0659 C8H9N2O2+ 1 165.0659 0.16
166.0496 C8H8NO3+ 2 166.0499 -1.44
167.026 C9H8ClO+ 2 167.0258 0.9
170.0599 C11H8NO+ 2 170.06 -0.59
175.0504 C9H7N2O2+ 1 175.0502 1.35
177.034 C10H8ClN+ 1 177.034 0.29
177.042 C9H7NO3+ 2 177.042 -0.25
177.0659 C9H9N2O2+ 1 177.0659 0.37
178.0498 C9H8NO3+ 2 178.0499 -0.45
179.0133 C9H6ClNO+ 2 179.0132 0.37
184.0159 C8H7ClNO2+ 3 184.016 -0.23
194.0367 C10H9ClNO+ 2 194.0367 0.06
196.016 C9H7ClNO2+ 2 196.016 0.19
206.0367 C11H9ClNO+ 2 206.0367 0.11
211.0271 C9H8ClN2O2+ 1 211.0269 0.85
227.9977 C10H8Cl2NO+ 1 227.9977 -0.2
229.0056 C10H9Cl2NO+ 1 229.0056 0.17
239.9976 C11H8Cl2NO+ 1 239.9977 -0.48
241.0056 C11H9Cl2NO+ 1 241.0056 0
256.0037 C10H8Cl2N3O+ 1 256.0039 -0.87
256.9871 C10H7Cl2N2O2+ 1 256.9879 -3.3
257.9958 C10H8Cl2N2O2+ 1 257.9957 0.1
259.9883 C10H8Cl2NO3+ 1 259.9876 2.9
269.9955 C11H8Cl2N2O2+ 1 269.9957 -0.98
274.9984 C10H9Cl2N2O3+ 1 274.9985 -0.38
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
63.9949 105682 4
78.0464 77123.8 3
82.9449 3897563.9 168
90.0463 34042.9 1
91.054 125589.1 5
92.0494 53480.5 2
92.0619 93480.5 4
102.0463 55839.1 2
103.0542 103026.4 4
104.0621 106487.1 4
105.0333 25070.2 1
106.0413 132440.5 5
107.073 24564.7 1
109.9558 55572.9 2
115.0542 310570.5 13
117.0571 211268.6 9
118.0412 127663.3 5
118.065 540286.1 23
119.0729 1257808.5 54
120.0569 513957.5 22
121.0521 66194 2
127.9664 344944 14
128.0619 110850.1 4
129.0572 53733.4 2
130.0652 332493.8 14
131.0492 165705.4 7
131.073 230375.6 9
132.057 1373646.8 59
134.0601 120959.1 5
135.0678 26571.5 1
136.0392 126948.2 5
138.0231 268010.1 11
139.9667 28284.4 1
142.0652 54137.1 2
145.0523 151598.9 6
145.0648 28506.9 1
146.06 471663.3 20
148.0393 114013.4 4
148.0631 570089.2 24
149.0154 118349.2 5
149.0472 290864.8 12
150.0231 662028.4 28
151.0628 240814.8 10
158.06 80282.9 3
160.0632 23456.8 1
161.0473 107240.5 4
162.0548 69440.1 2
163.031 264036.4 11
164.0262 422324.1 18
164.0581 661673.4 28
165.0659 23152723.1 999
166.0496 170045.5 7
167.026 28481.1 1
170.0599 816271.8 35
175.0504 125992.3 5
177.034 48502 2
177.042 147272 6
177.0659 313945.5 13
178.0498 73263.1 3
179.0133 112071.4 4
184.0159 179495.8 7
194.0367 23633.8 1
196.016 79941 3
206.0367 1392804.2 60
211.0271 89022.8 3
227.9977 479008.6 20
229.0056 1805028.3 77
239.9976 194081.9 8
241.0056 625951 27
256.0037 26731 1
256.9871 25898.2 1
257.9958 7888912.2 340
259.9883 25153.5 1
269.9955 330218.6 14
274.9984 3495210.7 150
//
