ACCESSION: MSBNK-Eawag-EQ307004
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 305.0091
MS$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-1910000000-55a74a828c3c9750ee1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9948 CH3ClN+ 1 63.9949 -0.36
65.0385 C5H5+ 1 65.0386 -0.72
74.0237 C2H4NO2+ 1 74.0237 -0.06
78.0464 C6H6+ 1 78.0464 -0.28
82.945 CHCl2+ 1 82.945 -0.26
90.0463 C7H6+ 1 90.0464 -1.68
91.0542 C7H7+ 1 91.0542 -0.84
92.0494 C6H6N+ 1 92.0495 -0.5
92.062 C7H8+ 1 92.0621 -0.02
95.049 C6H7O+ 1 95.0491 -0.96
102.0462 C8H6+ 1 102.0464 -2.07
103.0542 C8H7+ 1 103.0542 0.03
104.0621 C8H8+ 1 104.0621 0.27
105.0335 C7H5O+ 2 105.0335 -0.11
106.0413 C7H6O+ 2 106.0413 -0.15
106.065 C7H8N+ 1 106.0651 -0.81
107.0492 C7H7O+ 2 107.0491 0.46
107.0729 C7H9N+ 1 107.073 -0.19
109.9557 C2H2Cl2N+ 1 109.9559 -1.19
115.0542 C9H7+ 1 115.0542 -0.67
117.0572 C8H7N+ 1 117.0573 -0.43
118.0412 C8H6O+ 1 118.0413 -0.9
118.0651 C8H8N+ 1 118.0651 -0.56
119.0729 C8H9N+ 1 119.073 -0.17
120.0569 C8H8O+ 2 120.057 -0.3
121.0523 C7H7NO+ 2 121.0522 0.37
122.06 C7H8NO+ 2 122.06 -0.49
125.0151 C7H6Cl+ 1 125.0153 -0.91
127.9664 C2H4Cl2NO+ 2 127.9664 -0.2
128.062 C10H8+ 1 128.0621 -0.01
129.0573 C9H7N+ 1 129.0573 0.23
130.0651 C9H8N+ 1 130.0651 0.11
131.0367 C8H5NO+ 2 131.0366 0.88
131.0492 C9H7O+ 2 131.0491 0.45
131.0729 C9H9N+ 1 131.073 -0.16
132.057 C9H8O+ 2 132.057 0.1
133.0285 C8H5O2+ 2 133.0284 0.86
134.0601 C8H8NO+ 2 134.06 0.67
135.0678 C8H9NO+ 2 135.0679 -0.11
136.0392 C7H6NO2+ 2 136.0393 -0.77
136.0756 C8H10NO+ 2 136.0757 -0.3
137.0153 C8H6Cl+ 1 137.0153 0.26
138.0231 C8H7Cl+ 1 138.0231 -0.07
138.0549 C7H8NO2+ 2 138.055 -0.04
139.9665 C3H4Cl2NO+ 2 139.9664 0.46
142.0653 C10H8N+ 1 142.0651 1.09
145.0522 C9H7NO+ 2 145.0522 0.1
145.0647 C10H9O+ 2 145.0648 -0.35
146.0601 C9H8NO+ 2 146.06 0.2
147.0551 C8H7N2O+ 1 147.0553 -1.22
148.0391 C8H6NO2+ 2 148.0393 -1.65
148.0631 C8H8N2O+ 1 148.0631 0.04
149.0154 C9H6Cl+ 1 149.0153 0.64
149.0472 C8H7NO2+ 2 149.0471 0.67
150.0231 C9H7Cl+ 1 150.0231 0.4
151.0628 C8H9NO2+ 2 151.0628 0.2
154.0179 C8H7ClO+ 2 154.018 -0.42
155.0606 C10H7N2+ 1 155.0604 1.32
157.0523 C10H7NO+ 2 157.0522 0.67
158.0601 C10H8NO+ 2 158.06 0.19
160.0629 C9H8N2O+ 1 160.0631 -1.15
161.0473 C9H7NO2+ 2 161.0471 0.99
162.0547 C9H8NO2+ 2 162.055 -1.88
163.031 C10H8Cl+ 1 163.0309 0.71
164.0262 C9H7ClN+ 1 164.0262 0.22
164.058 C8H8N2O2+ 1 164.058 0.01
165.0659 C8H9N2O2+ 1 165.0659 0.16
166.0497 C8H8NO3+ 2 166.0499 -0.72
170.06 C11H8NO+ 2 170.06 -0.35
171.0678 C11H9NO+ 2 171.0679 -0.26
175.0502 C9H7N2O2+ 1 175.0502 -0.25
177.0216 C9H6ClN2+ 1 177.0214 0.95
177.0339 C10H8ClN+ 1 177.034 -0.22
177.0419 C9H7NO3+ 2 177.042 -0.82
177.0659 C9H9N2O2+ 1 177.0659 0.49
179.0133 C9H6ClNO+ 2 179.0132 0.37
184.0161 C8H7ClNO2+ 3 184.016 0.58
192.0212 C10H7ClNO+ 2 192.0211 0.84
193.0291 C10H8ClNO+ 2 193.0289 0.92
194.0367 C10H9ClNO+ 2 194.0367 -0.2
206.0368 C11H9ClNO+ 2 206.0367 0.16
211.0269 C9H8ClN2O2+ 1 211.0269 -0.05
227.9977 C10H8Cl2NO+ 1 227.9977 -0.11
229.0057 C10H9Cl2NO+ 1 229.0056 0.39
239.9981 C11H8Cl2NO+ 1 239.9977 1.52
241.0054 C11H9Cl2NO+ 1 241.0056 -0.79
256.004 C10H8Cl2N3O+ 1 256.0039 0.34
257.9958 C10H8Cl2N2O2+ 1 257.9957 0.33
258.0081 C11H10Cl2NO2+ 1 258.0083 -0.97
259.9877 C10H8Cl2NO3+ 1 259.9876 0.64
269.9959 C11H8Cl2N2O2+ 1 269.9957 0.72
274.9985 C10H9Cl2N2O3+ 1 274.9985 0.02
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
63.9948 148438.1 7
65.0385 24367.4 1
74.0237 21473.5 1
78.0464 136796 7
82.945 6816075.2 355
90.0463 85003.4 4
91.0542 416639.3 21
92.0494 71823.7 3
92.062 209124.9 10
95.049 51762.6 2
102.0462 104362.3 5
103.0542 254057.2 13
104.0621 163370.9 8
105.0335 74024.9 3
106.0413 89328.9 4
106.065 96535.9 5
107.0492 58292.3 3
107.0729 60823.6 3
109.9557 63138.8 3
115.0542 612457 31
117.0572 491582.4 25
118.0412 138380.4 7
118.0651 1331776.9 69
119.0729 3914563.4 203
120.0569 629388.8 32
121.0523 90239.7 4
122.06 76247.4 3
125.0151 61454.8 3
127.9664 247569.8 12
128.062 301594.7 15
129.0573 74831 3
130.0651 845776.6 44
131.0367 59391.3 3
131.0492 353735.7 18
131.0729 506130.4 26
132.057 1353368.4 70
133.0285 98024 5
134.0601 283415 14
135.0678 50855.4 2
136.0392 62458.5 3
136.0756 73303 3
137.0153 91472.1 4
138.0231 346643.1 18
138.0549 68949.5 3
139.9665 23926 1
142.0653 160066.1 8
145.0522 475848.8 24
145.0647 156504.2 8
146.0601 514547.6 26
147.0551 25118.6 1
148.0391 85361.6 4
148.0631 588668.8 30
149.0154 267492.3 13
149.0472 560001.3 29
150.0231 552523 28
151.0628 950144.5 49
154.0179 74227.3 3
155.0606 119953.6 6
157.0523 27221.1 1
158.0601 81718.4 4
160.0629 46868.7 2
161.0473 111075.5 5
162.0547 27719.1 1
163.031 346646.4 18
164.0262 1549013.6 80
164.058 605786.4 31
165.0659 19171004.1 999
166.0497 93372.7 4
170.06 912507.1 47
171.0678 19943 1
175.0502 72554.3 3
177.0216 19329.2 1
177.0339 43068.3 2
177.0419 383456.6 19
177.0659 189715.8 9
179.0133 90241.4 4
184.0161 79012 4
192.0212 29362.2 1
193.0291 53294.8 2
194.0367 53688 2
206.0368 664137.2 34
211.0269 56803.4 2
227.9977 930681.3 48
229.0057 685309.7 35
239.9981 148350.3 7
241.0054 128022.8 6
256.004 65949.6 3
257.9958 4964025.6 258
258.0081 271704 14
259.9877 54398.3 2
269.9959 81416.8 4
274.9985 381610.6 19
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