ACCESSION: MSBNK-Eawag-EQ307005
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0159-2900000000-bf685c17ab79583133ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.8
63.9949 CH3ClN+ 1 63.9949 0.11
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 0.29
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.69
80.0624 C6H8+ 1 80.0621 3.85
82.945 CHCl2+ 1 82.945 -0.38
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -1.36
92.062 C7H8+ 1 92.0621 -0.56
93.0572 C6H7N+ 1 93.0573 -1.08
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.85
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 -0.05
104.0621 C8H8+ 1 104.0621 0.08
105.0335 C7H5O+ 2 105.0335 0.18
105.0448 C6H5N2+ 1 105.0447 0.72
106.0412 C7H6O+ 1 106.0413 -1.28
106.0651 C7H8N+ 1 106.0651 -0.24
107.0493 C7H7O+ 2 107.0491 1.2
107.073 C7H9N+ 1 107.073 0.55
108.057 C7H8O+ 2 108.057 0.68
109.0648 C7H9O+ 2 109.0648 0.08
109.9559 C2H2Cl2N+ 1 109.9559 0.54
115.0542 C9H7+ 1 115.0542 -0.41
116.0494 C8H6N+ 1 116.0495 -0.48
117.0572 C8H7N+ 1 117.0573 -0.52
118.0413 C8H6O+ 2 118.0413 -0.14
118.0651 C8H8N+ 1 118.0651 -0.47
119.0729 C8H9N+ 1 119.073 -0.34
120.0444 C7H6NO+ 2 120.0444 -0.09
120.0569 C8H8O+ 2 120.057 -0.72
121.0521 C7H7NO+ 2 121.0522 -0.7
122.0599 C7H8NO+ 1 122.06 -1.15
125.0152 C7H6Cl+ 1 125.0153 -0.51
127.9664 C2H4Cl2NO+ 2 127.9664 -0.43
128.0494 C9H6N+ 1 128.0495 -0.59
128.0621 C10H8+ 1 128.0621 0.3
129.0445 C8H5N2+ 1 129.0447 -1.35
129.0572 C9H7N+ 1 129.0573 -0.7
130.0651 C9H8N+ 1 130.0651 0.19
131.0364 C8H5NO+ 1 131.0366 -1.34
131.0492 C9H7O+ 2 131.0491 0.3
131.073 C9H9N+ 1 131.073 0.15
132.057 C9H8O+ 2 132.057 -0.05
133.0285 C8H5O2+ 2 133.0284 0.78
134.06 C8H8NO+ 2 134.06 0.07
135.0678 C8H9NO+ 2 135.0679 -0.34
136.0395 C7H6NO2+ 2 136.0393 1.51
136.0759 C8H10NO+ 2 136.0757 1.39
137.0152 C8H6Cl+ 1 137.0153 -0.32
137.0598 C8H9O2+ 2 137.0597 0.54
138.0231 C8H7Cl+ 1 138.0231 -0.14
138.0549 C7H8NO2+ 2 138.055 -0.4
140.0495 C10H6N+ 1 140.0495 0.1
142.0652 C10H8N+ 1 142.0651 0.59
145.0522 C9H7NO+ 2 145.0522 0.1
145.0646 C10H9O+ 2 145.0648 -1.11
146.0601 C9H8NO+ 2 146.06 0.13
147.0551 C8H7N2O+ 1 147.0553 -1.15
148.0393 C8H6NO2+ 2 148.0393 -0.3
148.0631 C8H8N2O+ 1 148.0631 0.17
149.0153 C9H6Cl+ 1 149.0153 0.58
149.0472 C8H7NO2+ 2 149.0471 0.34
150.0231 C9H7Cl+ 1 150.0231 0.27
151.0628 C8H9NO2+ 2 151.0628 0.07
154.0179 C8H7ClO+ 2 154.018 -0.93
155.0604 C10H7N2+ 1 155.0604 0.29
157.0524 C10H7NO+ 2 157.0522 0.92
158.06 C10H8NO+ 2 158.06 -0.07
160.063 C9H8N2O+ 1 160.0631 -0.84
161.0471 C9H7NO2+ 2 161.0471 -0.19
162.0231 C10H7Cl+ 1 162.0231 0.44
162.055 C9H8NO2+ 2 162.055 0.09
163.0307 C10H8Cl+ 1 163.0309 -1.01
164.0261 C9H7ClN+ 1 164.0262 -0.2
164.0577 C8H8N2O2+ 1 164.058 -1.88
165.0659 C8H9N2O2+ 1 165.0659 -0.02
167.0257 C9H8ClO+ 2 167.0258 -0.95
170.06 C11H8NO+ 2 170.06 -0.47
171.0676 C11H9NO+ 2 171.0679 -1.67
175.0503 C9H7N2O2+ 1 175.0502 0.66
177.0214 C9H6ClN2+ 1 177.0214 0.16
177.042 C9H7NO3+ 2 177.042 -0.53
179.0132 C9H6ClNO+ 2 179.0132 -0.41
184.0164 C5H10Cl2N2O+ 3 184.0165 -0.43
192.0211 C10H7ClNO+ 2 192.0211 0.17
193.0287 C10H8ClNO+ 2 193.0289 -0.9
206.0369 C11H9ClNO+ 2 206.0367 0.83
227.9976 C10H8Cl2NO+ 1 227.9977 -0.64
229.0057 C10H9Cl2NO+ 1 229.0056 0.61
239.998 C11H8Cl2NO+ 1 239.9977 1.23
256.0041 C10H8Cl2N3O+ 1 256.0039 0.69
257.9959 C10H8Cl2N2O2+ 1 257.9957 0.76
258.0085 C11H10Cl2NO2+ 1 258.0083 0.85
259.9881 C10H8Cl2NO3+ 1 259.9876 1.9
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
63.0228 11632.5 1
63.9949 177115.3 19
65.0386 95377.3 10
66.0464 15434.8 1
67.0417 15190.8 1
77.0385 12904.2 1
78.0464 240189.4 25
79.0542 29190.7 3
80.0494 84818.9 9
80.0624 10355.4 1
82.945 9287259.1 999
89.0386 61858.6 6
90.0464 128664.7 13
91.0542 1137811.3 122
92.0494 99295.2 10
92.062 477632.2 51
93.0572 18244.9 1
94.0651 52049.5 5
95.0491 27314.9 2
102.0464 217689.3 23
103.0542 889484.1 95
104.0495 90546.4 9
104.0621 217500.8 23
105.0335 64018.8 6
105.0448 15754.6 1
106.0412 26691.5 2
106.0651 196521.2 21
107.0493 81968.7 8
107.073 180588.1 19
108.057 21915.2 2
109.0648 12607.5 1
109.9559 58133.4 6
115.0542 1021775.2 109
116.0494 41630.8 4
117.0572 1035722.7 111
118.0413 183018.1 19
118.0651 2636211 283
119.0729 7498069.1 806
120.0444 24050.2 2
120.0569 296890.8 31
121.0521 87518.9 9
122.0599 16069.7 1
125.0152 138498.7 14
127.9664 111196.3 11
128.0494 90849.2 9
128.0621 429092.8 46
129.0445 15499.6 1
129.0572 129334.6 13
130.0651 1402477 150
131.0364 52143.1 5
131.0492 707801.1 76
131.073 500316.2 53
132.057 826690 88
133.0285 27173 2
134.06 495743 53
135.0678 73267.3 7
136.0395 17225.5 1
136.0759 126199.7 13
137.0152 221780.2 23
137.0598 26657.9 2
138.0231 321814.5 34
138.0549 93109.4 10
140.0495 15428.8 1
142.0652 274762.4 29
145.0522 576297.6 61
145.0646 210023.2 22
146.0601 321377.4 34
147.0551 79143.4 8
148.0393 50024.2 5
148.0631 483288.4 51
149.0153 474494.5 51
149.0472 346769.3 37
150.0231 244141.3 26
151.0628 2349246.5 252
154.0179 56718.1 6
155.0604 171787.4 18
157.0524 20275.7 2
158.06 88957.6 9
160.063 24807.8 2
161.0471 79777.4 8
162.0231 28235.9 3
162.055 25755.5 2
163.0307 149343.3 16
164.0261 2986977.3 321
164.0577 205395.1 22
165.0659 7607991.9 818
167.0257 14611.4 1
170.06 562078.2 60
171.0676 15259 1
175.0503 16015.3 1
177.0214 49784.2 5
177.042 498239.6 53
179.0132 61944.1 6
184.0164 13529.2 1
192.0211 73067.3 7
193.0287 46064.2 4
206.0369 128556.8 13
227.9976 431413.8 46
229.0057 80946.6 8
239.998 61212 6
256.0041 49157.5 5
257.9959 669888.8 72
258.0085 103336 11
259.9881 15263.7 1
//
