ACCESSION: MSBNK-Eawag-EQ307006
RECORD_TITLE: Chloramphenicol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0159-4900000000-e6f6ccbfffe89c345365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9948 CH3ClN+ 1 63.9949 -0.05
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 0.58
67.0417 C4H5N+ 1 67.0417 0.29
77.0384 C6H5+ 1 77.0386 -2.03
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 -0.2
80.0622 C6H8+ 1 80.0621 1.6
82.945 CHCl2+ 1 82.945 -0.26
89.0386 C7H5+ 1 89.0386 0.71
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -0.28
92.062 C7H8+ 1 92.0621 -0.56
93.0572 C6H7N+ 1 93.0573 -1.08
94.0651 C6H8N+ 1 94.0651 0.15
95.0491 C6H7O+ 1 95.0491 -0.54
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 0.33
104.062 C8H8+ 1 104.0621 -0.02
105.0334 C7H5O+ 1 105.0335 -0.58
105.0449 C6H5N2+ 1 105.0447 1.38
106.0651 C7H8N+ 1 106.0651 -0.43
107.049 C7H7O+ 1 107.0491 -1.04
107.0731 C7H9N+ 1 107.073 1.49
108.0571 C7H8O+ 2 108.057 1.42
109.0649 C7H9O+ 2 109.0648 1
109.9557 C2H2Cl2N+ 1 109.9559 -1.28
115.0542 C9H7+ 1 115.0542 -0.49
116.0496 C8H6N+ 1 116.0495 0.99
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 -0.39
119.0729 C8H9N+ 1 119.073 -0.43
120.0446 C7H6NO+ 2 120.0444 1.91
120.057 C8H8O+ 2 120.057 0.53
121.0521 C7H7NO+ 1 121.0522 -1.2
125.0154 C7H6Cl+ 1 125.0153 1.01
127.9664 C2H4Cl2NO+ 2 127.9664 -0.2
128.0495 C9H6N+ 1 128.0495 0.27
128.062 C10H8+ 1 128.0621 -0.4
129.0448 C8H5N2+ 1 129.0447 0.58
129.0573 C9H7N+ 1 129.0573 -0.39
130.0651 C9H8N+ 1 130.0651 0.11
131.0366 C8H5NO+ 2 131.0366 -0.12
131.0492 C9H7O+ 2 131.0491 0.3
131.073 C9H9N+ 1 131.073 0.07
132.057 C9H8O+ 2 132.057 0.1
133.0522 C8H7NO+ 2 133.0522 0.26
134.06 C8H8NO+ 2 134.06 0.07
135.068 C8H9NO+ 2 135.0679 1.07
136.0756 C8H10NO+ 2 136.0757 -0.37
137.0153 C8H6Cl+ 1 137.0153 0.04
137.0599 C8H9O2+ 2 137.0597 1.2
138.0231 C8H7Cl+ 1 138.0231 0.29
138.055 C7H8NO2+ 2 138.055 0.18
140.0496 C10H6N+ 1 140.0495 0.6
142.0652 C10H8N+ 1 142.0651 0.45
145.0523 C9H7NO+ 2 145.0522 0.31
145.0648 C10H9O+ 2 145.0648 -0.08
146.0601 C9H8NO+ 2 146.06 0.13
147.0555 C8H7N2O+ 1 147.0553 1.3
148.0631 C8H8N2O+ 1 148.0631 -0.16
149.0153 C9H6Cl+ 1 149.0153 0.37
149.047 C8H7NO2+ 2 149.0471 -1.01
150.0232 C9H7Cl+ 1 150.0231 1
151.0628 C8H9NO2+ 2 151.0628 0.13
154.018 C8H7ClO+ 2 154.018 0.23
155.0605 C10H7N2+ 1 155.0604 0.61
157.0523 C10H7NO+ 2 157.0522 0.79
158.0598 C10H8NO+ 2 158.06 -1.77
161.0471 C9H7NO2+ 2 161.0471 0.12
162.0229 C10H7Cl+ 1 162.0231 -0.92
163.0311 C10H8Cl+ 1 163.0309 1.32
164.0261 C9H7ClN+ 1 164.0262 -0.33
165.0659 C8H9N2O2+ 1 165.0659 0.04
170.06 C11H8NO+ 2 170.06 0
177.0216 C9H6ClN2+ 1 177.0214 1.06
177.0344 C10H8ClN+ 1 177.034 2.27
177.0419 C9H7NO3+ 2 177.042 -0.82
193.029 C10H8ClNO+ 2 193.0289 0.71
227.9984 C10H8Cl2NO+ 1 227.9977 3.05
257.9957 C10H8Cl2N2O2+ 1 257.9957 0.02
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
63.9948 257033.1 22
65.0385 139820.6 12
66.0464 21778.2 1
67.0417 79760.4 6
77.0384 52065.7 4
78.0464 343255.8 30
79.0542 82952.2 7
80.0495 154144.2 13
80.0622 18026.5 1
82.945 11429714.1 999
89.0386 115551.6 10
90.0464 224565.5 19
91.0542 2400582.4 209
92.0494 77760.4 6
92.062 905974.8 79
93.0572 55332.2 4
94.0651 16497.8 1
95.0491 154743.2 13
102.0464 430463.3 37
103.0542 1519574.5 132
104.0495 277483.2 24
104.062 200386.2 17
105.0334 48487.5 4
105.0449 53518.1 4
106.0651 286794.1 25
107.049 122959.5 10
107.0731 136878.4 11
108.0571 21693.8 1
109.0649 25148 2
109.9557 18160.8 1
115.0542 1346085.3 117
116.0496 60226.2 5
117.0573 1356336.7 118
118.0651 4786986.7 418
119.0729 6681967.8 584
120.0446 16633.3 1
120.057 81844.5 7
121.0521 55435.7 4
125.0154 90029.7 7
127.9664 46873 4
128.0495 201903.2 17
128.062 402728.7 35
129.0448 44985.6 3
129.0573 292997.9 25
130.0651 1611308.8 140
131.0366 46988.6 4
131.0492 860916.3 75
131.073 298959.1 26
132.057 407960 35
133.0522 22158 1
134.06 426747.5 37
135.068 58332.4 5
136.0756 81261.7 7
137.0153 282598.2 24
137.0599 24225.2 2
138.0231 175338.3 15
138.055 26266.9 2
140.0496 45890.3 4
142.0652 197355.7 17
145.0523 323919.9 28
145.0648 214320.9 18
146.0601 223165.1 19
147.0555 20284.3 1
148.0631 222321.6 19
149.0153 459419.7 40
149.047 114041.8 9
150.0232 87817.8 7
151.0628 2866237.6 250
154.018 18579.9 1
155.0605 101230.5 8
157.0523 21214.4 1
158.0598 16173.1 1
161.0471 77029.7 6
162.0229 46886.8 4
163.0311 19530.9 1
164.0261 2598639 227
165.0659 1928077.8 168
170.06 276198.6 24
177.0216 27214.8 2
177.0344 24755.3 2
177.0419 246301.5 21
193.029 47917.4 4
227.9984 16844.4 1
257.9957 20108.3 1
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