ACCESSION: MSBNK-Eawag-EQ364108
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0f89-7900000000-ea736e67bd3d646f3aa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.72
52.0182 C3H2N+ 1 52.0182 0.28
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 0.16
57.0135 C3H2F+ 1 57.0135 -0.61
60.0244 C2H3FN+ 1 60.0244 0.44
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.1
64.0307 C5H4+ 1 64.0308 -1.12
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.02
66.9745 CHClF+ 1 66.9745 -0.18
67.0543 C5H7+ 1 67.0542 0.5
68.9972 C3HO2+ 1 68.9971 0.93
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.75
75.971 C2HClO+ 1 75.971 -0.58
76.0307 C6H4+ 1 76.0308 -1.2
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.2
81.0136 C5H2F+ 1 81.0135 1.18
81.0335 C5H5O+ 1 81.0335 0.11
81.9372 CCl2+ 1 81.9372 -0.08
82.945 CHCl2+ 1 82.945 -0.38
86.0151 C7H2+ 1 86.0151 -0.37
87.023 C7H3+ 1 87.0229 0.5
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 -0.19
90.034 C6H4N+ 1 90.0338 1.94
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.26
94.0413 C6H6O+ 2 94.0413 0.25
95.0491 C6H7O+ 1 95.0491 -0.01
96.0443 C5H6NO+ 1 96.0444 -0.42
98.0149 C8H2+ 1 98.0151 -1.75
99.023 C8H3+ 1 99.0229 1.05
100.0308 C8H4+ 1 100.0308 0.28
101.0385 C8H5+ 1 101.0386 -0.46
102.0464 C8H6+ 1 102.0464 0.18
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.53
104.0619 C8H8+ 1 104.0621 -1.27
105.0447 C6H5N2+ 1 105.0447 0.05
106.0418 C4H9ClN+ 2 106.0418 -0.41
106.0652 C7H8N+ 1 106.0651 0.51
107.0291 C7H4F+ 1 107.0292 -0.42
107.0491 C7H7O+ 2 107.0491 -0.39
109.0449 C7H6F+ 1 109.0448 0.69
109.0649 C7H9O+ 2 109.0648 0.72
113.0385 C9H5+ 1 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 0.07
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.27
117.0572 C8H7N+ 1 117.0573 -0.43
118.0412 C8H6O+ 2 118.0413 -0.73
118.0651 C8H8N+ 1 118.0651 -0.39
119.0492 C8H7O+ 2 119.0491 0.66
120.0206 C7H4O2+ 2 120.0206 0.33
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 0.3
127.0542 C10H7+ 1 127.0542 0.11
128.0495 C9H6N+ 1 128.0495 -0.12
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.04
129.0572 C9H7N+ 1 129.0573 -1.17
130.0652 C9H8N+ 1 130.0651 0.34
131.0492 C9H7O+ 2 131.0491 0.14
132.0568 C9H8O+ 1 132.057 -1.56
133.0448 C9H6F+ 1 133.0448 -0.11
134.0603 C8H8NO+ 1 134.06 1.79
140.0495 C10H6N+ 2 140.0495 0.25
141.0574 C10H7N+ 2 141.0573 0.56
142.0652 C10H8N+ 2 142.0651 0.52
145.0648 C10H9O+ 2 145.0648 0.13
146.0599 C9H8NO+ 1 146.06 -1.1
152.0495 C11H6N+ 2 152.0495 0.42
153.0573 C11H7N+ 2 153.0573 0.13
155.0604 C4H13NO3S+ 1 155.0611 -4.42
170.0601 C11H8NO+ 2 170.06 0.65
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 163284.2 41
51.0229 93377.8 23
52.0182 12622.9 3
53.0386 714483.7 183
54.0339 4107.7 1
55.0179 53881.3 13
57.0135 17069.3 4
60.0244 25315.4 6
61.0073 12377.2 3
62.0151 37745.5 9
63.0229 197475.4 50
64.0307 6433.5 1
65.0386 341623.6 87
66.0464 20069 5
66.9745 10111.9 2
67.0543 9744.6 2
68.9972 4947.9 1
74.015 43020 11
75.0229 151340.5 38
75.971 12184.9 3
76.0307 83371.7 21
77.0385 774975.4 199
78.0464 352347.2 90
79.0542 52234.5 13
80.0495 23089.4 5
81.0136 6451.1 1
81.0335 95116.6 24
81.9372 6126.4 1
82.945 3547768 911
86.0151 6301.3 1
87.023 34487.5 8
88.0307 51853.5 13
89.0386 676434.4 173
90.034 9896.3 2
90.0464 80306.6 20
91.0542 402432 103
94.0413 25992.5 6
95.0491 2475260 636
96.0443 4886.7 1
98.0149 4178 1
99.023 29387.4 7
100.0308 6302.9 1
101.0385 31479 8
102.0464 586652.6 150
103.0542 3887567 999
104.0494 93417.7 24
104.0619 24977.5 6
105.0447 1772370.5 455
106.0418 13997 3
106.0652 3979.7 1
107.0291 53182.1 13
107.0491 25228.8 6
109.0449 5796.7 1
109.0649 5676.7 1
113.0385 109565.5 28
114.0338 13027 3
114.0464 52717.2 13
115.0542 1424568.6 366
116.0495 99989.6 25
116.062 14933.5 3
117.0572 121805.5 31
118.0412 12002.7 3
118.0651 21330.7 5
119.0492 16878.7 4
120.0206 11781 3
125.0386 39742.5 10
126.0464 224369.1 57
127.0542 124008 31
128.0495 71604.2 18
128.062 654375.8 168
129.0447 76810.3 19
129.0572 11890.8 3
130.0652 1568727.4 403
131.0492 177480.3 45
132.0568 21848.6 5
133.0448 339166.1 87
134.0603 14127.7 3
140.0495 111550.2 28
141.0574 10802.5 2
142.0652 13545.2 3
145.0648 45144.4 11
146.0599 18613.3 4
152.0495 14783.5 3
153.0573 19363.6 4
155.0604 110653.4 28
170.0601 44294 11
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