ACCESSION: MSBNK-Eawag-EQ366608
RECORD_TITLE: Difloxacin; 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 3666
CH$NAME: Difloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H19F2N3O3
CH$EXACT_MASS: 399.1394479
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
CH$LINK: CAS
98106-17-3
CH$LINK: CHEBI
4537
CH$LINK: CHEMSPIDER
50725
CH$LINK: COMPTOX
DTXSID5048348
CH$LINK: INCHIKEY
NOCJXYPHIIZEHN-UHFFFAOYSA-N
CH$LINK: KEGG
C11234
CH$LINK: PUBCHEM
CID:56206
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.1461
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
MS$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: splash10-0a7i-4930000000-6b3e52ca9dd7c42c65ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.28
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 2.04
54.0339 C3H4N+ 1 54.0338 0.64
55.0178 C3H3O+ 1 55.0178 -0.57
56.0495 C3H6N+ 1 56.0495 0.79
57.0136 C3H2F+ 1 57.0135 0.97
57.0574 C3H7N+ 1 57.0573 1.22
58.0652 C3H8N+ 1 58.0651 0.76
59.0292 C3H4F+ 1 59.0292 0.43
61.0073 C5H+ 2 61.0073 0.55
62.0151 C5H2+ 2 62.0151 0.46
63.023 C5H3+ 2 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 1.01
65.026 C4H3N+ 1 65.026 0.45
65.0386 C5H5+ 2 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.14
68.0057 C4HF+ 1 68.0057 0
68.0496 C4H6N+ 1 68.0495 1.83
69.0134 C4H2F+ 1 69.0135 -1.23
70.0214 C4H3F+ 1 70.0213 1
70.0652 C4H8N+ 1 70.0651 0.49
71.0292 C4H4F+ 1 71.0292 0.5
72.0809 C4H10N+ 1 72.0808 2
74.0151 C6H2+ 2 74.0151 0.12
75.0229 C6H3+ 2 75.0229 0.18
76.0182 C5H2N+ 1 76.0182 -0.34
76.0307 C6H4+ 2 76.0308 -1.2
77.0022 C5HO+ 2 77.0022 -0.53
77.0386 C6H5+ 2 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 2 78.0464 0.11
80.0494 C5H6N+ 1 80.0495 -0.82
81.0136 C5H2F+ 2 81.0135 0.68
82.0088 C4HFN+ 1 82.0088 0.32
82.0213 C5H3F+ 2 82.0213 0.13
82.0652 C5H8N+ 1 82.0651 0.91
83.0292 C5H4F+ 2 83.0292 0.42
84.0371 C5H5F+ 2 84.037 1.19
85.0073 C7H+ 2 85.0073 0.28
86.0152 C7H2+ 2 86.0151 0.68
87.0103 C6HN+ 1 87.0104 -0.46
87.023 C7H3+ 2 87.0229 0.73
88.0183 C6H2N+ 1 88.0182 1.76
88.0308 C7H4+ 2 88.0308 1
89.0386 C7H5+ 2 89.0386 0.6
90.0339 C6H4N+ 1 90.0338 1.16
90.0465 C7H6+ 2 90.0464 0.65
91.0419 C6H5N+ 1 91.0417 2.3
91.0543 C7H7+ 2 91.0542 0.59
92.0259 C6H4O+ 2 92.0257 2.11
93.0135 C6H2F+ 2 93.0135 0.49
94.0215 C6H3F+ 2 94.0213 1.39
95.0292 C6H4F+ 2 95.0292 0.58
95.0492 C6H7O+ 2 95.0491 0.72
96.037 C6H5F+ 2 96.037 0.52
96.0446 C5H6NO+ 1 96.0444 2.08
97.0448 C6H6F+ 2 97.0448 -0.15
98.0152 C8H2+ 2 98.0151 0.9
98.04 C5H5FN+ 1 98.0401 -0.65
99.0105 C7HN+ 1 99.0104 1.31
99.0229 C8H3+ 2 99.0229 0.24
100.0183 C7H2N+ 1 100.0182 0.85
100.0309 C8H4+ 2 100.0308 1.48
101.0387 C8H5+ 2 101.0386 0.92
102.0339 C7H4N+ 1 102.0338 0.83
102.0465 C8H6+ 2 102.0464 0.77
103.0417 C7H5N+ 1 103.0417 0.67
103.0542 C8H7+ 2 103.0542 -0.45
104.0497 C7H6N+ 1 104.0495 1.96
105.0135 C7H2F+ 2 105.0135 0.43
105.0448 C6H5N2+ 1 105.0447 0.62
106.0088 C6HFN+ 1 106.0088 0.34
106.0214 C7H3F+ 2 106.0213 0.29
107.0292 C7H4F+ 2 107.0292 0.8
108.0244 C6H3FN+ 1 108.0244 -0.13
108.037 C7H5F+ 2 108.037 0.65
109.0449 C7H6F+ 2 109.0448 0.87
110.0401 C6H5FN+ 1 110.0401 0.15
111.0233 C9H3+ 1 111.0229 3.45
112.0183 C8H2N+ 1 112.0182 1.11
113.0261 C8H3N+ 1 113.026 0.79
113.0395 CH5F2N3O+ 2 113.0395 -0.62
114.0339 C8H4N+ 1 114.0338 0.74
114.0465 C9H6+ 2 114.0464 1.21
115.0418 C8H5N+ 1 115.0417 1.04
115.0543 C9H7+ 2 115.0542 0.99
116.0496 C8H6N+ 1 116.0495 0.73
117.0574 C8H7N+ 1 117.0573 0.59
118.0215 C8H3F+ 2 118.0213 1.27
118.0289 C7H4NO+ 1 118.0287 1.35
119.0294 C8H4F+ 2 119.0292 2.23
119.0492 C8H7O+ 2 119.0491 0.83
120.0371 C8H5F+ 2 120.037 0.75
120.0443 C7H6NO+ 1 120.0444 -0.42
121.0323 C7H4FN+ 1 121.0322 0.92
121.045 C8H6F+ 2 121.0448 1.53
122.0401 C7H5FN+ 1 122.0401 0.54
123.0231 C10H3+ 2 123.0229 1.57
123.0354 C6H4FN2+ 1 123.0353 1.03
124.0183 C9H2N+ 1 124.0182 1.33
125.0198 C7H3F2+ 1 125.0197 0.22
125.0387 C10H5+ 2 125.0386 1.23
126.034 C9H4N+ 1 126.0338 1.38
126.0466 C10H6+ 2 126.0464 1.57
127.0417 C9H5N+ 1 127.0417 0.7
127.0542 C10H7+ 2 127.0542 0.11
128.0496 C9H6N+ 1 128.0495 0.82
129.0448 C8H5N2+ 1 129.0447 0.66
129.0573 C9H7N+ 1 129.0573 -0.39
130.0401 C7H4N3+ 1 130.04 0.74
130.0652 C9H8N+ 1 130.0651 0.57
131.0293 C9H4F+ 2 131.0292 1.11
132.0246 C8H3FN+ 1 132.0244 1.34
132.0371 C9H5F+ 2 132.037 1.14
133.0323 C8H4FN+ 1 133.0322 0.23
133.0449 C9H6F+ 2 133.0448 0.72
134.0402 C8H5FN+ 1 134.0401 0.87
134.06 C8H8NO+ 1 134.06 -0.38
135.048 C8H6FN+ 1 135.0479 0.68
136.0559 C8H7FN+ 1 136.0557 1.59
137.0389 C11H5+ 3 137.0386 2.07
138.0342 C10H4N+ 1 138.0338 2.57
139.0418 C10H5N+ 1 139.0417 1.15
139.0544 C11H7+ 2 139.0542 1.25
140.0496 C10H6N+ 1 140.0495 0.53
141.0448 C9H5N2+ 1 141.0447 0.89
141.0574 C10H7N+ 1 141.0573 0.49
142.0531 C9H6N2+ 2 142.0525 4.16
142.0653 C10H8N+ 1 142.0651 1.44
143.0293 C10H4F+ 2 143.0292 1.23
144.0372 C10H5F+ 2 144.037 1.46
144.0446 C9H6NO+ 1 144.0444 1.25
145.0324 C9H4FN+ 1 145.0322 0.97
145.0449 C10H6F+ 2 145.0448 0.52
146.0403 C9H5FN+ 1 146.0401 1.41
146.0526 C10H7F+ 2 146.0526 0.14
146.0602 C9H8NO+ 1 146.06 1.44
147.0234 C9H4FO+ 4 147.0241 -4.21
147.0354 C8H4FN2+ 1 147.0353 0.53
147.0481 C9H6FN+ 1 147.0479 1.23
148.0184 C11H2N+ 1 148.0182 1.38
148.0308 C12H4+ 2 148.0308 0.46
148.0558 C9H7FN+ 1 148.0557 0.92
149.0199 C9H3F2+ 1 149.0197 0.92
149.0388 C4H5F2N3O+ 3 149.0395 -4.83
149.0511 C8H6FN2+ 1 149.051 0.92
150.0347 C8H5FNO+ 1 150.035 -1.66
150.0466 C12H6+ 2 150.0464 1.06
151.0356 C9H5F2+ 1 151.0354 1.7
151.0414 C11H5N+ 1 151.0417 -1.73
152.0504 C8H7FNO+ 1 152.0506 -1.17
153.0446 C10H5N2+ 1 153.0447 -0.55
154.0402 C9H4N3+ 1 154.04 1.15
154.0653 C11H8N+ 1 154.0651 1.39
155.0293 C11H4F+ 2 155.0292 0.81
155.0607 C10H7N2+ 1 155.0604 2.03
156.0245 C10H3FN+ 1 156.0244 0.81
156.0369 C11H5F+ 2 156.037 -0.38
156.0682 C10H8N2+ 1 156.0682 -0.32
156.081 C11H10N+ 1 156.0808 1.44
157.045 C11H6F+ 2 157.0448 1.37
158.0402 C10H5FN+ 1 158.0401 0.74
159.0482 C10H6FN+ 2 159.0479 2.21
160.0559 C10H7FN+ 1 160.0557 1.29
161.0387 C13H5+ 2 161.0386 0.83
162.0278 C10H4F2+ 1 162.0276 1.56
162.0465 C13H6+ 2 162.0464 0.36
163.0421 C9H6FNO+ 2 163.0428 -4.07
163.0542 C13H7+ 2 163.0542 0.02
164.05 C9H7FNO+ 2 164.0506 -3.83
165.0449 C11H5N2+ 1 165.0447 1.06
166.0526 C11H6N2+ 1 166.0525 0.24
166.0659 C9H9FNO+ 2 166.0663 -2.22
167.0295 C12H4F+ 3 167.0292 1.89
167.0491 C12H7O+ 2 167.0491 -0.31
167.0609 C11H7N2+ 2 167.0604 2.97
168.0372 C12H5F+ 2 168.037 1.07
169.0323 C11H4FN+ 1 169.0322 0.24
169.0448 C12H6F+ 2 169.0448 0.27
169.0648 C12H9O+ 2 169.0648 0.11
169.0759 C11H9N2+ 1 169.076 -0.86
170.0402 C11H5FN+ 1 170.0401 0.68
170.0528 C12H7F+ 2 170.0526 1.06
170.0598 C11H8NO+ 1 170.06 -1.24
171.0358 C10H4FN2+ 2 171.0353 2.97
171.0477 C11H6FN+ 1 171.0479 -0.87
172.0559 C11H7FN+ 1 172.0557 1.02
173.0199 C11H3F2+ 1 173.0197 0.91
173.0388 C14H5+ 3 173.0386 1.35
173.0511 C10H6FN2+ 1 173.051 0.56
174.0274 C11H4F2+ 1 174.0276 -0.91
174.0468 C14H6+ 4 174.0464 2
174.0589 C10H7FN2+ 1 174.0588 0.87
175.0356 C11H5F2+ 1 175.0354 1.07
175.0421 C13H5N+ 2 175.0417 2.74
175.0544 C14H7+ 3 175.0542 1.22
176.0308 C10H4F2N+ 1 176.0306 0.84
176.0498 C10H7FNO+ 2 176.0506 -4.37
176.0623 C14H8+ 3 176.0621 1.18
177.0455 C9H6FN2O+ 2 177.0459 -1.79
177.0575 C13H7N+ 1 177.0573 1.41
179.0294 C13H4F+ 2 179.0292 1.37
179.0605 C12H7N2+ 1 179.0604 0.53
180.037 C13H5F+ 2 180.037 0.39
181.0449 C13H6F+ 2 181.0448 0.75
182.0402 C12H5FN+ 1 182.0401 0.97
183.0486 C12H6FN+ 2 183.0479 3.67
183.0606 C13H8F+ 2 183.0605 0.79
184.0322 C12H5FO+ 3 184.0319 1.39
184.0558 C12H7FN+ 1 184.0557 0.47
185.0637 C12H8FN+ 2 185.0635 1.19
186.0274 C12H4F2+ 1 186.0276 -0.63
186.0342 C11H5FNO+ 2 186.035 -4.02
186.0476 C12H7FO+ 2 186.0475 0.46
187.0425 C11H6FNO+ 2 187.0428 -1.41
188.043 C12H6F2+ 1 188.0432 -1.27
188.0497 C11H7FNO+ 2 188.0506 -4.67
189.0575 C14H7N+ 1 189.0573 1
190.0652 C14H8N+ 1 190.0651 0.39
192.0372 C14H5F+ 2 192.037 0.94
192.0445 C13H6NO+ 1 192.0444 0.36
193.0325 C13H4FN+ 2 193.0322 1.15
193.0452 C14H6F+ 3 193.0448 1.94
193.0525 C13H7NO+ 2 193.0522 1.27
193.065 C14H9O+ 4 193.0648 1.13
194.04 C13H5FN+ 1 194.0401 -0.53
194.0527 C14H7F+ 2 194.0526 0.46
194.0606 C10H9FNO2+ 2 194.0612 -3.11
195.0481 C13H6FN+ 2 195.0479 1.29
196.0558 C13H7FN+ 1 196.0557 0.69
196.0685 C14H9F+ 3 196.0683 1.12
197.0204 C13H3F2+ 1 197.0197 3.33
197.0514 C12H6FN2+ 2 197.051 2.22
197.0635 C13H8FN+ 1 197.0635 0.11
198.0279 C13H4F2+ 1 198.0276 1.78
199.0355 C13H5F2+ 1 199.0354 0.39
200.0307 C12H4F2N+ 1 200.0306 0.29
200.0433 C13H6F2+ 1 200.0432 0.26
200.0504 C12H7FNO+ 2 200.0506 -0.99
201.0507 C13H7F2+ 1 201.051 -1.81
202.0465 C12H6F2N+ 1 202.0463 1.18
202.0654 C12H9FNO+ 2 202.0663 -4.25
203.0536 C12H7F2N+ 1 203.0541 -2.69
204.0381 C12H6F2O+ 1 204.0381 -0.11
204.0555 C13H6N3+ 1 204.0556 -0.46
205.0327 C14H4FN+ 2 205.0322 2.4
206.0404 C14H5FN+ 2 206.0401 1.53
207.0481 C14H6FN+ 2 207.0479 1.02
207.0605 C15H8F+ 2 207.0605 0.27
208.056 C14H7FN+ 2 208.0557 1.42
209.0637 C14H8FN+ 2 209.0635 0.91
210.0273 C14H4F2+ 1 210.0276 -1.13
210.0721 C11H10F2NO+ 2 210.0725 -1.79
211.043 C10H7F2NO2+ 2 211.0439 -4.34
211.055 C9H7F2N3O+ 4 211.0552 -0.66
212.0276 C10H6F2O3+ 3 212.028 -1.66
212.0419 C6H6N5O4+ 1 212.0414 1.98
212.0508 C13H7FNO+ 2 212.0506 0.9
213.0389 C13H5F2N+ 1 213.0385 2.22
214.0458 C13H6F2N+ 1 214.0463 -2.25
215.042 C12H5F2N2+ 1 215.0415 2.32
215.0531 C13H7F2N+ 1 215.0541 -4.64
218.0407 C15H5FN+ 2 218.0401 3.01
218.0603 C15H8NO+ 2 218.06 1.15
219.0482 C15H6FN+ 2 219.0479 1.47
220.0561 C15H7FN+ 2 220.0557 1.66
221.0512 C11H7F2N2O+ 2 221.0521 -4.14
221.0637 C15H8FN+ 2 221.0635 0.68
222.0471 C10H6F2N3O+ 4 222.0473 -0.92
222.0608 C11H8F2N2O+ 1 222.0599 3.73
222.0714 C15H9FN+ 2 222.0714 0.21
223.0668 C14H8FN2+ 2 223.0666 0.66
224.031 C14H4F2N+ 1 224.0306 1.73
225.0386 C14H5F2N+ 1 225.0385 0.81
225.0496 C7H7N5O4+ 1 225.0493 1.62
225.0587 C14H8FNO+ 2 225.0584 1.14
226.0465 C14H6F2N+ 1 226.0463 0.83
227.0541 C14H7F2N+ 1 227.0541 0.19
228.056 C15H6N3+ 3 228.0556 1.69
230.0405 C13H6F2NO+ 2 230.0412 -3.16
232.0331 C13H6F2O2+ 1 232.033 0.18
232.0558 C16H7FN+ 2 232.0557 0.54
233.051 C15H6FN2+ 2 233.051 0.37
233.0636 C16H8FN+ 2 233.0635 0.22
234.059 C15H7FN2+ 2 234.0588 0.74
234.0716 C16H9FN+ 2 234.0714 1.09
235.0665 C15H8FN2+ 1 235.0666 -0.31
235.0782 C16H10FN+ 1 235.0792 -4.33
236.0502 C15H7FNO+ 2 236.0506 -1.77
236.0747 C15H9FN2+ 2 236.0744 0.98
237.0385 C15H5F2N+ 1 237.0385 0.35
238.046 C15H6F2N+ 1 238.0463 -1.39
238.0667 C15H9FNO+ 2 238.0663 1.69
239.0384 C11H7F2NO3+ 2 239.0389 -2.1
239.0543 C15H7F2N+ 1 239.0541 0.93
240.0617 C15H8F2N+ 1 240.0619 -0.76
243.0489 C14H7F2NO+ 2 243.049 -0.67
247.0669 C16H8FN2+ 2 247.0666 1.32
251.0541 C16H7F2N+ 1 251.0541 -0.11
252.0501 C15H6F2N2+ 1 252.0494 3.11
252.0623 C16H8F2N+ 1 252.0619 1.34
255.0494 C15H7F2NO+ 1 255.049 1.56
256.0562 C15H8F2NO+ 2 256.0568 -2.49
257.0281 C14H5F2NO2+ 2 257.0283 -0.57
259.067 C17H8FN2+ 2 259.0666 1.61
260.0744 C17H9FN2+ 2 260.0744 0.05
261.0826 C17H10FN2+ 2 261.0823 1.41
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
50.0152 313206.1 67
51.023 486262.4 105
52.0182 39973.8 8
53.0023 287229 62
53.0386 292219.5 63
53.9975 18609.3 4
54.0339 72676.3 15
55.0178 19583.4 4
56.0495 896917.1 194
57.0136 1471504.2 319
57.0574 101526.8 22
58.0652 951743.7 206
59.0292 110455.2 23
61.0073 92944.4 20
62.0151 389671.8 84
63.023 1594135.6 345
64.0182 39646.7 8
65.026 25403.5 5
65.0386 231952 50
67.0417 301716 65
68.0057 30710.8 6
68.0496 42081.3 9
69.0134 26452.9 5
70.0214 164035.3 35
70.0652 321061.4 69
71.0292 27093.5 5
72.0809 71072.1 15
74.0151 1213250.6 263
75.0229 4378558.5 949
76.0182 184385.3 40
76.0307 161219.5 34
77.0022 121787.5 26
77.0386 533634.3 115
78.0339 163277.5 35
78.0464 113634.7 24
80.0494 35263.1 7
81.0136 763384.9 165
82.0088 110454.1 23
82.0213 101858.3 22
82.0652 267244 57
83.0292 1693399.4 367
84.0371 89891.2 19
85.0073 27878.2 6
86.0152 150619.7 32
87.0103 22477.6 4
87.023 317243.2 68
88.0183 143115.6 31
88.0308 224578.3 48
89.0386 1858756.2 403
90.0339 127406.8 27
90.0465 189238 41
91.0419 18617.3 4
91.0543 207195.5 44
92.0259 30111.4 6
93.0135 47327.8 10
94.0215 363799.8 78
95.0292 308840.8 67
95.0492 714441.3 155
96.037 171508 37
96.0446 159947.5 34
97.0448 35633.3 7
98.0152 200358.1 43
98.04 22622.9 4
99.0105 34223.7 7
99.0229 536911.4 116
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//
