ACCESSION: MSBNK-Eawag-EQ364106
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-001i-1900000000-1bbd61fe0f81e169118c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0229 C4H3+ 1 51.0229 -1.3
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.02
60.0244 C2H3FN+ 1 60.0244 -0.56
62.0149 C5H2+ 1 62.0151 -2.77
65.0385 C5H5+ 1 65.0386 -1.02
77.0383 C6H5+ 1 77.0386 -3.2
78.0464 C6H6+ 1 78.0464 -0.28
78.9848 CH3O2S+ 1 78.9848 -0.59
79.0541 C6H7+ 1 79.0542 -1.22
82.945 CHCl2+ 1 82.945 -0.38
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.37
92.0621 C7H8+ 1 92.0621 0.63
95.0491 C6H7O+ 1 95.0491 -0.22
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 -0.26
104.0496 C7H6N+ 1 104.0495 1.2
104.062 C8H8+ 1 104.0621 -0.5
105.0334 C7H5O+ 1 105.0335 -0.58
105.0447 C6H5N2+ 1 105.0447 -0.23
105.07 C8H9+ 1 105.0699 0.7
107.049 C7H7O+ 1 107.0491 -0.85
109.9559 C2H2Cl2N+ 1 109.9559 0.54
114.0462 C9H6+ 1 114.0464 -1.77
115.0542 C9H7+ 1 115.0542 0.12
116.0494 C8H6N+ 1 116.0495 -0.39
116.0618 C9H8+ 1 116.0621 -2.51
117.0573 C8H7N+ 1 117.0573 -0.35
117.0699 C9H9+ 1 117.0699 -0.23
118.0413 C8H6O+ 2 118.0413 -0.56
118.0651 C8H8N+ 1 118.0651 -0.47
119.0493 C8H7O+ 2 119.0491 1.17
121.0649 C8H9O+ 2 121.0648 0.82
125.0393 C7H6FO+ 1 125.0397 -3.27
126.0464 C10H6+ 1 126.0464 0.38
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.22
129.0573 C9H7N+ 1 129.0573 -0.16
130.0651 C9H8N+ 1 130.0651 0.11
131.0491 C9H7O+ 2 131.0491 -0.09
131.0729 C9H9N+ 1 131.073 -0.08
132.0569 C9H8O+ 2 132.057 -0.27
133.0447 C9H6F+ 1 133.0448 -0.49
134.0525 C9H7F+ 1 134.0526 -0.74
134.06 C8H8NO+ 1 134.06 -0.38
135.0605 C9H8F+ 1 135.0605 0.04
140.0494 C10H6N+ 1 140.0495 -0.33
141.0101 C7H6ClO+ 2 141.0102 -0.42
141.0573 C10H7N+ 2 141.0573 -0.08
142.0652 C10H8N+ 2 142.0651 0.38
143.049 C10H7O+ 2 143.0491 -0.71
143.0605 C3H13NO3S+ 1 143.0611 -4.16
143.0729 C10H9N+ 2 143.073 0
144.0443 C9H6NO+ 1 144.0444 -0.63
145.0648 C10H9O+ 2 145.0648 -0.01
146.0599 C9H8NO+ 1 146.06 -0.96
149.0154 CH8FNO4S+ 2 149.0153 0.75
150.0231 C9H7Cl+ 2 150.0231 -0.13
150.0712 C9H9FN+ 2 150.0714 -1.09
151.0793 C9H10FN+ 2 151.0792 0.54
152.0496 C11H6N+ 2 152.0495 0.82
153.0574 C11H7N+ 2 153.0573 0.65
155.0604 C4H13NO3S+ 1 155.0611 -4.49
158.06 C10H8NO+ 2 158.06 -0.25
160.0757 C10H10NO+ 1 160.0757 -0.13
161.047 C9H7NO2+ 1 161.0471 -1.05
162.023 C10H7Cl+ 2 162.0231 -0.61
163.0309 C10H8Cl+ 2 163.0309 -0.15
163.0628 C9H9NO2+ 1 163.0628 0.06
170.0601 C11H8NO+ 2 170.06 0.12
171.0677 C11H9NO+ 2 171.0679 -0.79
177.0338 C10H8ClN+ 3 177.034 -1.06
178.0419 C10H9ClN+ 2 178.0418 0.77
179.0254 C10H8ClO+ 3 179.0258 -2.23
180.0558 C11H6N3+ 2 180.0556 1.15
183.0688 C9H10FNO2+ 2 183.069 -1.08
188.0261 C11H7ClN+ 3 188.0262 -0.18
189.0213 C7H9O4S+ 3 189.0216 -1.51
197.0505 C9H11NO2S+ 1 197.0505 -0.06
206.0366 C11H9ClNO+ 3 206.0367 -0.38
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
50.015 18388.8 2
51.0229 20697.8 3
53.0386 39220.1 6
55.0178 7120.3 1
60.0244 7039.2 1
62.0149 10842.4 1
65.0385 14900.7 2
77.0383 62515.4 9
78.0464 162981.9 25
78.9848 61833.2 9
79.0541 15167.2 2
82.945 2706629.8 428
89.0385 29587.3 4
90.0464 35030.4 5
91.0543 154361.8 24
92.0621 23485.8 3
95.0491 155373.1 24
102.0464 159537.8 25
103.0542 5243137.5 829
104.0496 27408.7 4
104.062 427742 67
105.0334 55974.5 8
105.0447 111053.2 17
105.07 22385.5 3
107.049 95014 15
109.9559 54608.8 8
114.0462 26573.5 4
115.0542 2404031.2 380
116.0494 151654.4 24
116.0618 23003.6 3
117.0573 96657.9 15
117.0699 20683.9 3
118.0413 17296 2
118.0651 109749.5 17
119.0493 12096 1
121.0649 22674.4 3
125.0393 15716 2
126.0464 51652.9 8
127.0542 297643.1 47
128.0621 2351971.8 372
129.0573 141882.2 22
130.0651 6311859 999
131.0491 2322762.2 367
131.0729 967933.9 153
132.0569 952957.2 150
133.0447 389764.9 61
134.0525 122916 19
134.06 77794.3 12
135.0605 6949.1 1
140.0494 119762.3 18
141.0101 6434.8 1
141.0573 71839.5 11
142.0652 1048952.9 166
143.049 37160.3 5
143.0605 31166.4 4
143.0729 93506.4 14
144.0443 15317.3 2
145.0648 408418.6 64
146.0599 22260.4 3
149.0154 16663.4 2
150.0231 39025.7 6
150.0712 14441.1 2
151.0793 33727.4 5
152.0496 47731.1 7
153.0574 86624.1 13
155.0604 1141311.2 180
158.06 23953.5 3
160.0757 18298 2
161.047 17599.3 2
162.023 60515.6 9
163.0309 90661.3 14
163.0628 31755.5 5
170.0601 1187180.5 187
171.0677 45411.1 7
177.0338 20474.2 3
178.0419 26747.4 4
179.0254 10808 1
180.0558 23023.4 3
183.0688 18967.2 3
188.0261 95722.8 15
189.0213 44605.1 7
197.0505 15953.9 2
206.0366 27188.2 4
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