ACCESSION: MSBNK-Eawag-EQ364109
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0f8a-9400000000-fe6e33fc3a73a36b0755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 -0.3
52.0307 C4H4+ 1 52.0308 -1.38
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.2
57.0135 C3H2F+ 1 57.0135 -0.26
60.0244 C2H3FN+ 1 60.0244 -0.06
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.1
63.9949 CH3ClN+ 1 63.9949 1.04
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 -0.1
66.01 C4H2O+ 1 66.01 -1
66.0464 C5H6+ 1 66.0464 -0.02
66.9745 CHClF+ 1 66.9745 0.11
67.0418 C4H5N+ 1 67.0417 1.78
67.0542 C5H7+ 1 67.0542 -0.4
68.9971 C3HO2+ 1 68.9971 -0.81
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.49
75.971 C2HClO+ 1 75.971 -0.44
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.05
81.0135 C5H2F+ 1 81.0135 -0.68
81.0335 C5H5O+ 1 81.0335 0.23
81.9372 CCl2+ 1 81.9372 0.28
82.945 CHCl2+ 1 82.945 -0.38
86.0151 C7H2+ 1 86.0151 -0.25
87.0229 C7H3+ 1 87.0229 -0.07
88.0307 C7H4+ 1 88.0308 -0.7
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.17
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.37
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.52
98.0151 C8H2+ 1 98.0151 -0.42
99.0229 C8H3+ 1 99.0229 -0.07
100.0308 C8H4+ 1 100.0308 0.08
101.0385 C8H5+ 1 101.0386 -0.36
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 0.05
106.0418 C4H9ClN+ 2 106.0418 0.35
107.0291 C7H4F+ 1 107.0292 -0.42
109.0447 C7H6F+ 1 109.0448 -1.14
109.0649 C7H9O+ 2 109.0648 0.81
113.0385 C9H5+ 1 113.0386 -0.41
114.034 C8H4N+ 2 114.0338 1.53
114.0465 C9H6+ 1 114.0464 0.78
115.0542 C9H7+ 1 115.0542 0.03
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 -0.09
118.0413 C8H6O+ 2 118.0413 0.2
118.065 C8H8N+ 1 118.0651 -1.15
119.0491 C8H7O+ 2 119.0491 -0.01
120.0208 C7H4O2+ 2 120.0206 1.74
125.0388 C10H5+ 1 125.0386 1.47
126.0464 C10H6+ 1 126.0464 0.3
127.0542 C10H7+ 1 127.0542 -0.45
128.0494 C9H6N+ 1 128.0495 -0.36
128.062 C10H8+ 1 128.0621 -0.09
129.0447 C8H5N2+ 1 129.0447 -0.42
130.0652 C9H8N+ 1 130.0651 0.34
131.0493 C9H7O+ 2 131.0491 0.98
132.0568 C9H8O+ 2 132.057 -1.03
133.0448 C9H6F+ 1 133.0448 -0.11
140.0495 C10H6N+ 2 140.0495 0.03
146.0601 C9H8NO+ 1 146.06 0.68
155.0603 C4H13NO3S+ 1 155.0611 -4.87
170.0603 C11H8NO+ 2 170.06 1.53
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0151 536579.4 161
51.0229 327494.4 98
52.0182 19654.9 5
52.0307 8776.5 2
53.0022 37390.8 11
53.0386 689754.3 208
55.0178 57954.5 17
57.0135 66665.1 20
60.0244 21917.8 6
61.0072 26768.3 8
62.0151 110172.2 33
63.0229 491202.2 148
63.9949 3384 1
64.0308 13252.5 4
65.0386 466325.1 140
66.01 9985.6 3
66.0464 24689.2 7
66.9745 5103.7 1
67.0418 8252.6 2
67.0542 24371.9 7
68.9971 5619.7 1
74.0151 135819.7 40
75.0229 293457.3 88
75.971 18918.1 5
76.0307 141364.4 42
77.0385 998713.4 301
78.0464 285793.5 86
79.0542 18007.9 5
80.0495 14520.8 4
81.0135 24288.7 7
81.0335 109053.3 32
81.9372 5914.9 1
82.945 3309489.2 999
86.0151 25859.9 7
87.0229 84459.4 25
88.0307 48805.4 14
89.0386 763405 230
90.0338 10905 3
90.0464 61035.7 18
91.0543 209970 63
94.0413 29944 9
95.0491 2235052.5 674
96.0443 9906.2 2
98.0151 20108 6
99.0229 43453.9 13
100.0308 13491.9 4
101.0385 24972.5 7
102.0464 534123.1 161
103.0542 1301566 392
104.0494 50310.4 15
105.0447 1640807.6 495
106.0418 11101.9 3
107.0291 84985.6 25
109.0447 3470.4 1
109.0649 10219.6 3
113.0385 111714.6 33
114.034 10081.8 3
114.0465 21102.1 6
115.0542 516449.5 155
116.0495 32630.4 9
117.0573 59480.4 17
118.0413 5091.2 1
118.065 4312.7 1
119.0491 13574.9 4
120.0208 5506.2 1
125.0388 17988.7 5
126.0464 143071.4 43
127.0542 67854.9 20
128.0494 33032.5 9
128.062 143610.1 43
129.0447 51967.5 15
130.0652 333636.8 100
131.0493 20585 6
132.0568 11256.5 3
133.0448 137100.8 41
140.0495 36764.9 11
146.0601 5064.6 1
155.0603 57161.9 17
170.0603 4629.5 1
//
