ACCESSION: MSBNK-Eawag-EQ364104
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-001i-0910000000-9f7af8019ab7d155de5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.5
63.0227 C5H3+ 1 63.0229 -3.28
74.04 C3H5FN+ 1 74.0401 -0.05
77.0381 CH4FN3+ 1 77.0384 -3.59
78.0464 C6H6+ 1 78.0464 -0.41
78.9848 CH3O2S+ 1 78.9848 -0.85
82.9449 CHCl2+ 1 82.945 -0.62
91.0541 C7H7+ 1 91.0542 -1.5
102.0463 C8H6+ 1 102.0464 -0.7
103.0542 C8H7+ 1 103.0542 -0.36
104.062 C8H8+ 1 104.0621 -0.4
105.0334 C7H5O+ 1 105.0335 -0.96
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 2 107.0491 -0.11
109.9559 C2H2Cl2N+ 1 109.9559 0.08
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 -0.13
116.062 C9H8+ 1 116.0621 -0.01
117.0572 C8H7N+ 1 117.0573 -0.77
117.0699 C9H9+ 1 117.0699 0.2
118.0651 C8H8N+ 1 118.0651 -0.47
119.0493 C8H7O+ 2 119.0491 1.17
121.0648 C8H9O+ 2 121.0648 0.24
125.0399 C7H6FO+ 2 125.0397 1.52
127.0541 C10H7+ 1 127.0542 -1.39
128.0621 C10H8+ 1 128.0621 0.14
129.0573 C9H7N+ 1 129.0573 -0.16
130.0651 C9H8N+ 1 130.0651 0.19
131.0492 C9H7O+ 2 131.0491 0.14
131.0729 C9H9N+ 1 131.073 -0.01
132.0569 C9H8O+ 2 132.057 -0.35
133.0447 C9H6F+ 1 133.0448 -0.56
133.0646 C9H9O+ 1 133.0648 -1.36
134.0525 C9H7F+ 1 134.0526 -0.74
135.0605 C9H8F+ 1 135.0605 0.04
140.0491 C10H6N+ 1 140.0495 -2.75
141.0572 C10H7N+ 1 141.0573 -0.5
142.0652 C10H8N+ 2 142.0651 0.31
143.049 C10H7O+ 2 143.0491 -1.06
143.0606 C3H13NO3S+ 1 143.0611 -3.53
143.073 C10H9N+ 2 143.073 0.34
144.0443 C9H6NO+ 1 144.0444 -0.35
145.0648 C10H9O+ 2 145.0648 -0.01
146.06 C9H8NO+ 1 146.06 -0.55
150.0231 C9H7Cl+ 2 150.0231 -0.06
150.0714 C9H9FN+ 2 150.0714 0.11
151.0792 C9H10FN+ 2 151.0792 0.01
152.0494 C11H6N+ 1 152.0495 -0.76
152.087 C9H11FN+ 1 152.087 0.17
155.0603 C4H13NO3S+ 1 155.0611 -4.62
156.0574 C8H11ClN+ 3 156.0575 -0.41
157.0522 C10H7NO+ 2 157.0522 0.09
158.06 C10H8NO+ 2 158.06 -0.07
160.0757 C10H10NO+ 1 160.0757 0.19
162.0231 C10H7Cl+ 2 162.0231 -0.06
162.0914 C10H12NO+ 1 162.0913 0.06
163.0309 C10H8Cl+ 2 163.0309 -0.15
166.042 C9H9ClN+ 3 166.0418 1.12
169.0521 C11H7NO+ 2 169.0522 -0.74
170.06 C11H8NO+ 2 170.06 -0.24
171.0678 C11H9NO+ 2 171.0679 -0.32
176.0259 C10H7ClN+ 2 176.0262 -1.21
177.034 C10H8ClN+ 3 177.034 -0.1
178.0178 C10H7ClO+ 2 178.018 -1.31
178.0418 C10H9ClN+ 2 178.0418 -0.08
183.0472 C9H11O2S+ 3 183.0474 -1.46
183.0688 C9H10FNO2+ 2 183.069 -0.92
188.0261 C11H7ClN+ 3 188.0262 -0.28
189.0103 C11H6ClO+ 2 189.0102 0.43
189.0211 C7H9O4S+ 1 189.0216 -2.73
193.0316 C10H9O2S+ 2 193.0318 -0.71
196.9919 C10H7Cl2+ 2 196.9919 -0.37
197.0505 C9H11NO2S+ 1 197.0505 -0.06
205.0288 C11H8ClNO+ 3 205.0289 -0.31
206.0368 C11H9ClNO+ 3 206.0367 0.25
208.0427 C10H10NO2S+ 2 208.0427 -0.08
210.0584 C10H12NO2S+ 1 210.0583 0.16
213.0377 C10H10FO2S+ 3 213.038 -1.24
230.0646 C10H13FNO2S+ 1 230.0646 0.29
241.0056 C11H9Cl2NO+ 4 241.0056 0
285.0218 C12H12ClNO3S+ 1 285.0221 -1.13
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
51.0228 13788.8 2
63.0227 13263.9 2
74.04 6183.1 1
77.0381 22488.4 4
78.0464 14471.8 2
78.9848 37043.6 7
82.9449 1031521.4 204
91.0541 21959.6 4
102.0463 28066 5
103.0542 695688.4 137
104.062 240572.1 47
105.0334 13105.2 2
105.0699 14508.9 2
107.0491 51060.9 10
109.9559 175978.8 34
115.0542 441972.7 87
116.0495 49879 9
116.062 13416.7 2
117.0572 18625.2 3
117.0699 14263.1 2
118.0651 18010.7 3
119.0493 20025.9 3
121.0648 31794.2 6
125.0399 7153.7 1
127.0541 114956.5 22
128.0621 1756653.2 347
129.0573 210800.8 41
130.0651 4149987.5 821
131.0492 1040951.1 206
131.0729 2818874 558
132.0569 5044395.5 999
133.0447 62091.9 12
133.0646 25523.3 5
134.0525 239419.5 47
135.0605 10070.5 1
140.0491 5108.9 1
141.0572 39950.3 7
142.0652 1061695 210
143.049 31929.7 6
143.0606 5478.8 1
143.073 19924.3 3
144.0443 12441.4 2
145.0648 423906.5 83
146.06 6500.2 1
150.0231 302761.8 59
150.0714 15190.2 3
151.0792 48155.1 9
152.0494 17028.7 3
152.087 30687.9 6
155.0603 1054344.6 208
156.0574 5790 1
157.0522 15215.2 3
158.06 132225.7 26
160.0757 43869.6 8
162.0231 76825.6 15
162.0914 20061.3 3
163.0309 1725096.8 341
166.042 22740.8 4
169.0521 28707.1 5
170.06 4927411 975
171.0678 190355.5 37
176.0259 15887 3
177.034 310471.4 61
178.0178 29911.4 5
178.0418 122707.6 24
183.0472 16860.6 3
183.0688 12096.9 2
188.0261 130159.2 25
189.0103 38778.8 7
189.0211 25780.8 5
193.0316 12479.8 2
196.9919 30946.8 6
197.0505 47752.9 9
205.0288 60619.6 12
206.0368 2952366.2 584
208.0427 6790.9 1
210.0584 380240.2 75
213.0377 6850.3 1
230.0646 162263.7 32
241.0056 474744.4 94
285.0218 23539 4
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