ACCESSION: MSBNK-Eawag-EQ364107
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0f89-2900000000-e305245bfa14895c3047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.83
51.0228 C4H3+ 1 51.0229 -3.46
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.02
60.0244 C2H3FN+ 1 60.0244 -0.06
63.0228 C5H3+ 1 63.0229 -1.85
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.13
75.0228 C6H3+ 1 75.0229 -1.42
76.0306 C6H4+ 1 76.0308 -2.12
77.0385 C6H5+ 1 77.0386 -1.38
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.23
82.9449 CHCl2+ 1 82.945 -0.62
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 0.04
92.062 C7H8+ 1 92.0621 -0.13
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
99.0228 C8H3+ 1 99.0229 -0.97
101.0385 C8H5+ 1 101.0386 -0.56
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.63
104.062 C8H8+ 1 104.0621 -0.88
105.0447 C6H5N2+ 1 105.0447 -0.23
106.065 C7H8N+ 1 106.0651 -0.9
107.0292 C7H4F+ 1 107.0292 -0.04
107.0491 C7H7O+ 1 107.0491 -0.67
113.0385 C9H5+ 1 113.0386 -0.77
114.0464 C9H6+ 1 114.0464 -0.19
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.39
116.0619 C9H8+ 1 116.0621 -1.31
117.0573 C8H7N+ 1 117.0573 -0.26
118.0412 C8H6O+ 2 118.0413 -0.73
118.065 C8H8N+ 1 118.0651 -0.73
119.0493 C8H7O+ 2 119.0491 1.67
119.0731 C8H9N+ 1 119.073 1.25
125.0386 C10H5+ 1 125.0386 -0.13
126.0464 C10H6+ 1 126.0464 0.15
127.0542 C10H7+ 1 127.0542 -0.13
128.0496 C9H6N+ 2 128.0495 0.58
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.42
129.0573 C9H7N+ 1 129.0573 -0.31
130.0651 C9H8N+ 1 130.0651 -0.04
131.0491 C9H7O+ 2 131.0491 -0.09
131.0729 C9H9N+ 1 131.073 -0.69
132.057 C9H8O+ 2 132.057 0.1
133.0448 C9H6F+ 1 133.0448 -0.34
134.0525 C9H7F+ 1 134.0526 -1.12
134.06 C8H8NO+ 1 134.06 -0.15
140.0494 C10H6N+ 1 140.0495 -0.25
141.0574 C10H7N+ 2 141.0573 0.35
142.0652 C10H8N+ 2 142.0651 0.31
143.049 C10H7O+ 2 143.0491 -1.27
143.0729 C10H9N+ 1 143.073 -0.28
145.0648 C10H9O+ 2 145.0648 -0.08
146.0599 C9H8NO+ 1 146.06 -0.96
149.0153 CH8FNO4S+ 2 149.0153 0.01
152.0495 C11H6N+ 2 152.0495 0.23
153.0573 C11H7N+ 2 153.0573 -0.07
155.0603 C4H13NO3S+ 1 155.0611 -4.81
162.0229 C10H7Cl+ 2 162.0231 -1.17
170.06 C11H8NO+ 2 170.06 -0.06
180.0559 C11H6N3+ 3 180.0556 1.42
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.015 48097.7 6
51.0228 35757.4 5
53.0386 373587.2 54
55.0178 35286.9 5
60.0244 31571.9 4
63.0228 57264.3 8
65.0386 113265.9 16
66.0464 20011.4 2
75.0228 41059.8 5
76.0306 26020.2 3
77.0385 321066.9 46
78.0464 388535 56
79.0542 69326.7 10
81.0335 59444.5 8
82.9449 3505366.2 508
88.0307 20845.7 3
89.0386 270917.6 39
90.0464 60405.2 8
91.0542 412731.4 59
92.062 7003.1 1
94.0413 14356.8 2
95.0491 1296837.1 188
99.0228 10983.8 1
101.0385 16831.4 2
102.0464 411249 59
103.0542 6884097.5 999
104.0494 89876.3 13
104.062 140204.6 20
105.0447 955624.9 138
106.065 17524 2
107.0292 18460 2
107.0491 70339.5 10
113.0385 41530.4 6
114.0464 78115.2 11
115.0542 2666292 386
116.0494 188978 27
116.0619 27935.6 4
117.0573 162694.9 23
118.0412 23978.1 3
118.065 81172.3 11
119.0493 23997.8 3
119.0731 11050.2 1
125.0386 57228.8 8
126.0464 216519.1 31
127.0542 315216.7 45
128.0496 83408.2 12
128.062 1573018.5 228
129.0447 78271.8 11
129.0573 43873.2 6
130.0651 4531408 657
131.0491 1078584.2 156
131.0729 79431.9 11
132.057 101556.5 14
133.0448 530505.4 76
134.0525 11226.6 1
134.06 53528.2 7
140.0494 204515.1 29
141.0574 29003.7 4
142.0652 145603 21
143.049 22186.4 3
143.0729 41571.5 6
145.0648 141292.1 20
146.0599 28652.3 4
149.0153 17608.9 2
152.0495 50436.7 7
153.0573 86844.3 12
155.0603 366981.7 53
162.0229 16694.1 2
170.06 261185 37
180.0559 11171.3 1
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