ACCESSION: MSBNK-Eawag-EQ364105
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3641
CH$NAME: Florfenicol
CH$NAME: 2,2-dichloro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide
CH$NAME: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14Cl2FNO4S
CH$EXACT_MASS: 357.00046
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O
CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)
CH$LINK: CAS
73231-34-2
CH$LINK: PUBCHEM
CID:5201447
CH$LINK: INCHIKEY
AYIRNRDRBQJXIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4372750
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-001i-0900000000-568f86cea9b6b34a4c05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0228 C4H3+ 1 51.0229 -1.7
53.0385 C4H5+ 1 53.0386 -1.26
63.0228 C5H3+ 1 63.0229 -2.32
74.0401 C3H5FN+ 1 74.0401 0.22
77.0382 CH4FN3+ 1 77.0384 -2.55
78.0464 C6H6+ 1 78.0464 -0.53
78.9848 CH3O2S+ 1 78.9848 -0.72
82.9449 CHCl2+ 1 82.945 -0.62
89.0385 C7H5+ 1 89.0386 -1.2
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.51
92.062 C7H8+ 1 92.0621 -0.45
93.0699 C7H9+ 1 93.0699 0.57
95.0491 C6H7O+ 1 95.0491 -0.01
102.0463 C8H6+ 1 102.0464 -1
103.0542 C8H7+ 1 103.0542 -0.36
104.062 C8H8+ 1 104.0621 -0.59
105.0334 C7H5O+ 1 105.0335 -0.49
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 0.6
107.0491 C7H7O+ 2 107.0491 -0.2
109.9559 C2H2Cl2N+ 1 109.9559 0.17
114.0463 C9H6+ 1 114.0464 -0.98
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.57
116.0618 C9H8+ 1 116.0621 -2
117.0572 C8H7N+ 1 117.0573 -0.77
117.07 C9H9+ 1 117.0699 0.8
118.065 C8H8N+ 1 118.0651 -0.81
119.0491 C8H7O+ 2 119.0491 -0.18
119.0729 C8H9N+ 1 119.073 -0.68
121.0649 C8H9O+ 2 121.0648 0.73
125.0398 C7H6FO+ 2 125.0397 0.56
126.0462 C10H6+ 1 126.0464 -1.68
127.0542 C10H7+ 1 127.0542 -0.52
128.062 C10H8+ 1 128.0621 -0.01
129.0573 C9H7N+ 1 129.0573 -0.08
130.0651 C9H8N+ 1 130.0651 0.11
131.0491 C9H7O+ 2 131.0491 -0.09
131.0729 C9H9N+ 1 131.073 -0.23
132.0569 C9H8O+ 2 132.057 -0.5
133.0447 C9H6F+ 1 133.0448 -0.71
133.0647 C9H9O+ 2 133.0648 -0.46
134.0525 C9H7F+ 1 134.0526 -0.74
134.06 C8H8NO+ 1 134.06 -0.6
135.0604 C9H8F+ 1 135.0605 -0.26
140.0493 C10H6N+ 1 140.0495 -0.97
141.0573 C10H7N+ 1 141.0573 -0.22
142.0651 C10H8N+ 2 142.0651 0.17
143.0491 C10H7O+ 2 143.0491 -0.36
143.0604 C3H13NO3S+ 1 143.0611 -4.58
143.0729 C10H9N+ 2 143.073 0
144.0443 C9H6NO+ 1 144.0444 -0.83
145.0648 C10H9O+ 2 145.0648 -0.08
146.0599 C9H8NO+ 1 146.06 -0.76
149.0154 CH8FNO4S+ 2 149.0153 1.15
150.023 C9H7Cl+ 2 150.0231 -0.33
150.0714 C9H9FN+ 2 150.0714 0.17
151.0791 C9H10FN+ 2 151.0792 -0.19
151.9928 C7H4O2S+ 2 151.9927 1.11
152.0494 C11H6N+ 2 152.0495 -0.37
152.0869 C9H11FN+ 1 152.087 -0.62
153.0574 C11H7N+ 2 153.0573 0.78
155.0603 C4H13NO3S+ 1 155.0611 -4.81
156.0574 C8H11ClN+ 3 156.0575 -0.66
158.06 C10H8NO+ 2 158.06 -0.38
160.0757 C10H10NO+ 1 160.0757 -0.13
161.0471 C9H7NO2+ 1 161.0471 0.06
162.023 C10H7Cl+ 2 162.0231 -0.43
162.0911 C10H12NO+ 1 162.0913 -1.17
163.0308 C10H8Cl+ 2 163.0309 -0.33
163.0626 C9H9NO2+ 1 163.0628 -1.23
169.052 C11H7NO+ 1 169.0522 -1.21
170.06 C11H8NO+ 2 170.06 -0.18
171.0678 C11H9NO+ 2 171.0679 -0.56
176.026 C10H7ClN+ 3 176.0262 -0.76
177.0338 C10H8ClN+ 3 177.034 -0.78
178.0419 C10H9ClN+ 2 178.0418 0.26
179.0259 C10H8ClO+ 2 179.0258 0.23
183.069 C9H10FNO2+ 2 183.069 -0.15
188.0261 C11H7ClN+ 3 188.0262 -0.18
189.01 C11H6ClO+ 2 189.0102 -0.68
189.0215 C7H9O4S+ 3 189.0216 -0.51
197.0504 C9H11NO2S+ 2 197.0505 -0.56
206.0368 C11H9ClNO+ 3 206.0367 0.25
210.0584 C10H12NO2S+ 1 210.0583 0.3
230.0647 C10H13FNO2S+ 1 230.0646 0.59
241.0047 C11H9Cl2NO+ 1 241.0056 -3.49
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
50.015 12631.7 2
51.0228 22323 3
53.0385 13238 2
63.0228 16850.2 2
74.0401 11046.3 1
77.0382 33745 5
78.0464 65884 10
78.9848 66696.2 10
82.9449 2139129.8 340
89.0385 11586 1
90.0464 16494.2 2
91.0542 61738.3 9
92.062 14422.8 2
93.0699 11277.8 1
95.0491 35546.8 5
102.0463 83383.3 13
103.0542 2812222.8 447
104.062 438203.5 69
105.0334 38603 6
105.0447 23224.4 3
105.0699 27300.3 4
107.0491 91453.8 14
109.9559 142304.2 22
114.0463 13686.4 2
115.0542 1489355.9 236
116.0494 118661.6 18
116.0618 21280.1 3
117.0572 63092.3 10
117.07 15277.4 2
118.065 71735.6 11
119.0491 18632.6 2
119.0729 6770.6 1
121.0649 47086 7
125.0398 13254.2 2
126.0462 13300.6 2
127.0542 169600.7 26
128.062 2590217.5 411
129.0573 203366.2 32
130.0651 6284835 999
131.0491 2188051 347
131.0729 2208811.8 351
132.0569 2715010.2 431
133.0447 228212.7 36
133.0647 15230.2 2
134.0525 196344.4 31
134.06 50981.8 8
135.0604 17031.5 2
140.0493 60612.2 9
141.0573 70816.4 11
142.0651 1630083 259
143.0491 59062 9
143.0604 14964.1 2
143.0729 78209.5 12
144.0443 19951.6 3
145.0648 519000.6 82
146.0599 25535.6 4
149.0154 16205.9 2
150.023 186397 29
150.0714 14189.9 2
151.0791 73908.8 11
151.9928 10579.9 1
152.0494 16124.5 2
152.0869 15163.3 2
153.0574 35724.1 5
155.0603 1546320.5 245
156.0574 12293.4 1
158.06 62478.9 9
160.0757 53459.9 8
161.0471 18334.4 2
162.023 84821.9 13
162.0911 6684.9 1
163.0308 564673.5 89
163.0626 46599.9 7
169.052 14274.1 2
170.06 2771152.8 440
171.0678 124582.7 19
176.026 12487.9 1
177.0338 85870.1 13
178.0419 69402.2 11
179.0259 6781.6 1
183.069 20074.7 3
188.0261 181573.8 28
189.01 17402.5 2
189.0215 60749.1 9
197.0504 55910.7 8
206.0368 309110.8 49
210.0584 50477.6 8
230.0647 15987.6 2
241.0047 20079.6 3
//