ACCESSION: MSBNK-Eawag-EQ362009
RECORD_TITLE: Sarafloxacin; 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 3620
CH$NAME: Sarafloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17F2N3O3
CH$EXACT_MASS: 385.12380
CH$SMILES: C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
CH$LINK: CAS
98105-99-8
CH$LINK: PUBCHEM
CID:56208
CH$LINK: INCHIKEY
XBHBWNFJWIASRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
50727
CH$LINK: COMPTOX
DTXSID8048494
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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311
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$SPLASH: splash10-0a7i-6920000000-a41dfb757e7cae46b5ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 1.25
56.0495 C3H6N+ 1 56.0495 0.79
57.0135 C3H2F+ 1 57.0135 0.62
59.0292 C3H4F+ 1 59.0292 0.6
61.0073 C5H+ 2 61.0073 -0.27
62.0151 C5H2+ 2 62.0151 0.62
63.023 C5H3+ 2 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.23
64.0308 C5H4+ 2 64.0308 0.44
65.0022 C4HO+ 1 65.0022 -0.02
65.026 C4H3N+ 1 65.026 -0.62
65.0386 C5H5+ 2 65.0386 -0.41
68.0057 C4HF+ 1 68.0057 0.89
68.0494 C4H6N+ 1 68.0495 -0.38
69.0135 C4H2F+ 1 69.0135 0.22
70.0214 C4H3F+ 1 70.0213 0.58
71.0292 C4H4F+ 1 71.0292 0.36
74.0151 C6H2+ 2 74.0151 0.12
75.0229 C6H3+ 2 75.0229 0.05
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 2 76.0308 -0.68
77.0385 C6H5+ 2 77.0386 -0.6
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 2 78.0464 -0.28
79.0179 C5H3O+ 2 79.0178 1.25
79.0417 C5H5N+ 1 79.0417 1.26
80.0494 C5H6N+ 1 80.0495 -0.82
81.0135 C5H2F+ 2 81.0135 0.56
82.0088 C4HFN+ 1 82.0088 0.08
82.0213 C5H3F+ 2 82.0213 0.13
83.0292 C5H4F+ 2 83.0292 0.06
84.037 C5H5F+ 2 84.037 0.12
87.0105 C6HN+ 1 87.0104 1.14
87.023 C7H3+ 2 87.0229 0.61
88.0182 C6H2N+ 1 88.0182 0.85
88.0308 C7H4+ 2 88.0308 0.66
89.0386 C7H5+ 2 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 1.27
90.0465 C7H6+ 2 90.0464 1.31
91.0417 C6H5N+ 1 91.0417 0.87
91.0543 C7H7+ 2 91.0542 0.7
92.0057 C6HF+ 2 92.0057 0.22
92.0258 C6H4O+ 2 92.0257 1.67
93.0136 C6H2F+ 2 93.0135 1.13
94.0214 C6H3F+ 2 94.0213 0.75
95.0291 C6H4F+ 2 95.0292 -0.47
95.0492 C6H7O+ 2 95.0491 0.62
96.0244 C5H3FN+ 1 96.0244 0.17
96.037 C6H5F+ 2 96.037 0.63
96.0445 C5H6NO+ 1 96.0444 0.73
97.0323 C5H4FN+ 1 97.0322 0.84
98.0152 C8H2+ 2 98.0151 0.7
99.023 C8H3+ 2 99.0229 0.34
100.0182 C7H2N+ 1 100.0182 0.25
100.0307 C8H4+ 2 100.0308 -0.32
101.0198 C5H3F2+ 1 101.0197 1.06
101.0387 C8H5+ 2 101.0386 0.83
102.0339 C7H4N+ 1 102.0338 1.02
102.0465 C8H6+ 2 102.0464 0.96
103.0418 C7H5N+ 1 103.0417 1.35
103.0543 C8H7+ 2 103.0542 0.52
104.0494 C7H6N+ 1 104.0495 -0.25
105.0136 C7H2F+ 2 105.0135 0.53
105.0448 C6H5N2+ 1 105.0447 0.34
106.0088 C6HFN+ 1 106.0088 0.06
106.0214 C7H3F+ 2 106.0213 0.57
107.0292 C7H4F+ 2 107.0292 0.52
108.0244 C6H3FN+ 1 108.0244 0.06
108.037 C7H5F+ 2 108.037 0.37
109.0449 C7H6F+ 2 109.0448 0.96
110.0152 C9H2+ 2 110.0151 0.62
111.0103 C8HN+ 1 111.0104 -0.09
111.023 C9H3+ 2 111.0229 0.3
112.0182 C8H2N+ 1 112.0182 -0.14
113.026 C8H3N+ 1 113.026 0.35
113.0393 CH5F2N3O+ 2 113.0395 -2.3
114.0339 C8H4N+ 1 114.0338 0.65
115.0417 C8H5N+ 1 115.0417 0.69
115.0543 C9H7+ 2 115.0542 0.9
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 -0.18
118.0214 C8H3F+ 2 118.0213 0.68
118.0288 C7H4NO+ 1 118.0287 0.34
119.0292 C8H4F+ 2 119.0292 0.63
120.0371 C8H5F+ 2 120.037 0.75
120.0443 C7H6NO+ 1 120.0444 -1.08
121.0322 C7H4FN+ 1 121.0322 -0.07
122.0401 C7H5FN+ 1 122.0401 0.38
123.023 C10H3+ 2 123.0229 0.68
123.0354 C6H4FN2+ 1 123.0353 0.47
124.0183 C9H2N+ 1 124.0182 0.68
125.0199 C7H3F2+ 1 125.0197 1.18
125.0388 C10H5+ 2 125.0386 1.79
126.034 C9H4N+ 1 126.0338 1.23
127.0417 C9H5N+ 1 127.0417 0.47
128.0495 C9H6N+ 1 128.0495 0.5
129.0447 C8H5N2+ 1 129.0447 0.04
130.0089 C8HFN+ 1 130.0088 0.97
130.0401 C7H4N3+ 1 130.04 1.2
131.0292 C9H4F+ 2 131.0292 0.73
132.0245 C8H3FN+ 1 132.0244 0.43
132.0371 C9H5F+ 2 132.037 0.68
133.0323 C8H4FN+ 1 133.0322 0.23
133.0449 C9H6F+ 2 133.0448 0.41
134.0401 C8H5FN+ 1 134.0401 0.64
135.0478 C8H6FN+ 1 135.0479 -0.29
136.0315 C3H4F2N3O+ 2 136.0317 -1.28
137.0387 C11H5+ 2 137.0386 0.97
138.0112 C7H3FO2+ 2 138.0112 0.51
138.0341 C10H4N+ 1 138.0338 1.7
140.0496 C10H6N+ 1 140.0495 0.96
141.0572 C10H7N+ 1 141.0573 -0.86
142.0214 C10H3F+ 2 142.0213 0.64
142.0654 C10H8N+ 1 142.0651 1.79
143.0292 C10H4F+ 2 143.0292 0.04
144.037 C10H5F+ 2 144.037 0.28
145.0325 C9H4FN+ 1 145.0322 1.66
146.0402 C9H5FN+ 1 146.0401 0.86
146.0531 C10H7F+ 3 146.0526 3.08
146.0602 C9H8NO+ 1 146.06 1.3
147.0353 C8H4FN2+ 1 147.0353 0.32
147.0477 C9H6FN+ 1 147.0479 -1.56
148.0182 C11H2N+ 1 148.0182 0.17
148.0307 C12H4+ 2 148.0308 -0.15
148.0559 C9H7FN+ 1 148.0557 1.46
149.0198 C9H3F2+ 1 149.0197 0.79
149.0388 C4H5F2N3O+ 3 149.0395 -4.69
150.0343 C8H5FNO+ 2 150.035 -4.12
150.0465 C12H6+ 2 150.0464 0.86
151.0356 C9H5F2+ 1 151.0354 1.17
151.0418 C11H5N+ 1 151.0417 0.79
152.0306 C8H4F2N+ 1 152.0306 -0.21
152.05 C8H7FNO+ 2 152.0506 -3.8
152.0624 C12H8+ 3 152.0621 2.03
153.0447 C10H5N2+ 1 153.0447 -0.42
153.0576 C11H7N+ 1 153.0573 2.15
154.0401 C9H4N3+ 1 154.04 0.89
155.0292 C11H4F+ 2 155.0292 0.61
156.0246 C10H3FN+ 1 156.0244 1.19
156.0371 C11H5F+ 2 156.037 0.77
157.045 C11H6F+ 2 157.0448 1.12
158.0401 C10H5FN+ 1 158.0401 0.48
161.0387 C13H5+ 2 161.0386 0.83
162.0274 C10H4F2+ 1 162.0276 -0.85
162.0464 C13H6+ 2 162.0464 -0.13
163.0414 C12H5N+ 1 163.0417 -1.54
163.0544 C13H7+ 3 163.0542 0.94
164.0438 C10H6F2+ 1 164.0432 3.67
164.0496 C12H6N+ 1 164.0495 0.76
165.0448 C11H5N2+ 1 165.0447 0.34
166.0214 C12H3F+ 2 166.0213 0.48
167.0293 C12H4F+ 2 167.0292 1.11
167.0491 C12H7O+ 2 167.0491 -0.43
168.0372 C12H5F+ 2 168.037 1.07
168.0441 C11H6NO+ 1 168.0444 -1.79
169.0326 C11H4FN+ 2 169.0322 1.96
169.0449 C12H6F+ 2 169.0448 0.39
170.0409 C11H5FN+ 2 170.0401 4.92
170.0529 C12H7F+ 2 170.0526 1.41
170.06 C11H8NO+ 1 170.06 0
171.0477 C11H6FN+ 1 171.0479 -0.87
173.0198 C11H3F2+ 1 173.0197 0.21
173.0513 C10H6FN2+ 2 173.051 1.89
174.0275 C11H4F2+ 1 174.0276 -0.1
174.0344 C10H5FNO+ 2 174.035 -3.04
174.0466 C14H6+ 3 174.0464 1.2
175.0354 C11H5F2+ 1 175.0354 0.38
175.042 C13H5N+ 2 175.0417 2.22
176.0307 C10H4F2N+ 1 176.0306 0.39
176.0622 C14H8+ 3 176.0621 0.9
177.0573 C13H7N+ 1 177.0573 0
179.0293 C13H4F+ 2 179.0292 0.7
180.0249 C12H3FN+ 2 180.0244 3.03
180.037 C13H5F+ 2 180.037 0.39
181.0449 C13H6F+ 2 181.0448 0.42
182.0402 C12H5FN+ 1 182.0401 0.53
182.0529 C13H7F+ 3 182.0526 1.65
183.0481 C12H6FN+ 1 183.0479 1.1
183.0607 C13H8F+ 3 183.0605 1.39
184.0556 C12H7FN+ 1 184.0557 -0.56
186.0341 C11H5FNO+ 2 186.035 -4.61
186.0475 C12H7FO+ 2 186.0475 -0.35
187.0422 C11H6FNO+ 2 187.0428 -3.17
187.0553 C12H8FO+ 2 187.0554 -0.32
188.0428 C12H6F2+ 1 188.0432 -2.17
188.0497 C11H7FNO+ 2 188.0506 -4.99
189.0574 C14H7N+ 1 189.0573 0.63
190.0652 C14H8N+ 1 190.0651 0.18
191.0293 C14H4F+ 2 191.0292 0.86
191.0484 C9H6FN3O+ 3 191.0489 -2.62
192.037 C14H5F+ 2 192.037 0.26
192.0444 C13H6NO+ 1 192.0444 0.21
193.0324 C13H4FN+ 2 193.0322 0.99
193.045 C14H6F+ 2 193.0448 0.8
193.0648 C14H9O+ 2 193.0648 -0.16
194.0406 C13H5FN+ 2 194.0401 2.76
194.0528 C14H7F+ 2 194.0526 0.62
194.0605 C10H9FNO2+ 2 194.0612 -3.42
195.0479 C13H6FN+ 1 195.0479 0.36
195.0561 C9H8FN2O2+ 2 195.0564 -1.5
196.0559 C13H7FN+ 2 196.0557 0.9
197.051 C12H6FN2+ 1 197.051 0.24
198.0277 C13H4F2+ 1 198.0276 0.62
199.0354 C13H5F2+ 1 199.0354 0.34
200.0306 C12H4F2N+ 1 200.0306 0.04
200.0431 C13H6F2+ 1 200.0432 -0.59
201.0378 C12H5F2N+ 1 201.0385 -3.17
201.0507 C13H7F2+ 1 201.051 -1.81
202.0462 C12H6F2N+ 1 202.0463 -0.65
202.065 C15H8N+ 1 202.0651 -0.47
203.0611 C11H8FN2O+ 2 203.0615 -2.01
204.0378 C12H6F2O+ 2 204.0381 -1.53
204.0558 C13H6N3+ 2 204.0556 0.72
205.0452 C15H6F+ 3 205.0448 1.68
206.0403 C14H5FN+ 2 206.0401 1.15
207.048 C14H6FN+ 2 207.0479 0.59
207.0582 C7H9F2N2O3+ 1 207.0576 2.92
208.0559 C14H7FN+ 2 208.0557 1.18
209.0636 C14H8FN+ 1 209.0635 0.44
210.0274 C14H4F2+ 1 210.0276 -0.94
211.0433 C13H6FNO+ 2 211.0428 2.59
211.0557 C14H8FO+ 3 211.0554 1.8
212.0271 C13H5FO2+ 3 212.0268 1.42
212.0417 C6H6N5O4+ 1 212.0414 1.13
212.051 C13H7FNO+ 2 212.0506 1.75
213.0384 C13H5F2N+ 1 213.0385 -0.08
214.0455 C13H6F2N+ 1 214.0463 -3.42
215.0418 C12H5F2N2+ 1 215.0415 1.34
217.0322 C15H4FN+ 1 217.0322 -0.27
219.048 C15H6FN+ 2 219.0479 0.46
220.0561 C15H7FN+ 2 220.0557 1.75
221.0525 C11H7F2N2O+ 1 221.0521 1.92
221.0634 C15H8FN+ 1 221.0635 -0.45
222.0464 C18H6+ 3 222.0464 -0.1
222.071 C15H9FN+ 1 222.0714 -1.77
224.0308 C14H4F2N+ 1 224.0306 0.71
225.0388 C14H5F2N+ 1 225.0385 1.48
226.0465 C14H6F2N+ 1 226.0463 0.83
227.0533 C14H7F2N+ 1 227.0541 -3.38
230.0402 C13H6F2NO+ 2 230.0412 -4.38
232.0329 C13H6F2O2+ 2 232.033 -0.68
232.0437 C12H6F2N2O+ 2 232.0443 -2.42
232.0558 C16H7FN+ 2 232.0557 0.33
233.0514 C12H7F2N2O+ 2 233.0521 -3.11
234.0591 C15H7FN2+ 2 234.0588 1.25
237.0218 C14H4FNO2+ 2 237.0221 -1.22
237.0384 C15H5F2N+ 1 237.0385 -0.28
239.0381 C14H6FNO2+ 2 239.0377 1.47
239.0545 C15H7F2N+ 1 239.0541 1.81
240.0622 C15H8F2N+ 1 240.0619 1.12
247.0668 C16H8FN2+ 2 247.0666 0.64
252.0491 C15H6F2N2+ 1 252.0494 -1.17
257.0282 C14H5F2NO2+ 2 257.0283 -0.45
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
50.0151 386185.8 86
51.023 287246.4 64
52.0182 64627 14
53.0022 277998.1 62
53.0386 94016.8 21
54.0339 14493.7 3
55.0179 15350.5 3
56.0495 107818 24
57.0135 2465604.2 554
59.0292 123274.6 27
61.0073 313503.8 70
62.0151 711871.1 159
63.023 1710183.6 384
64.0182 119873.4 26
64.0308 19995.1 4
65.0022 48719.5 10
65.026 18042.7 4
65.0386 132583.1 29
68.0057 133482.9 29
68.0494 19106.6 4
69.0135 102900.7 23
70.0214 202833.9 45
71.0292 37186.9 8
74.0151 2216653.5 498
75.0229 4445779 999
76.0181 303048.4 68
76.0307 190577.5 42
77.0385 250329.6 56
78.0339 95168.9 21
78.0464 69511.4 15
79.0179 10596.4 2
79.0417 11607.7 2
80.0494 13255.6 2
81.0135 1680767 377
82.0088 150626.9 33
82.0213 127877.5 28
83.0292 1238418.8 278
84.037 88139.5 19
85.0073 181662.3438 40
86.0151 366959 82
87.0105 121847.1 27
87.023 641655.3 144
88.0182 246132.4 55
88.0308 172811 38
89.0386 863103.9 193
90.0339 53178.3 11
90.0465 60529.6 13
91.0417 15795.4 3
91.0543 52414.3 11
92.0057 54147.7 12
92.0258 13398 3
93.0136 125037.1 28
94.0214 349386.2 78
95.0291 168324.7 37
95.0492 333187.7 74
96.0244 16198.1 3
96.037 141278.8 31
96.0445 72240.5 16
97.0323 10518.4 2
98.0152 602941.7 135
99.023 924823.8 207
100.0182 416724.1 93
100.0307 117820.8 26
101.0198 105675.1 23
101.0387 150669.5 33
102.0339 147232.1 33
102.0465 213306.6 47
103.0418 24453.1 5
103.0543 39916.2 8
104.0494 45194.2 10
105.0136 728482.2 163
105.0448 195632.1 43
106.0088 82471.4 18
106.0214 257287.1 57
107.0292 3590573.5 806
108.0244 199247.9 44
108.037 168873 37
109.0449 172466.9 38
110.0152 223495.8 50
111.0103 50105.3 11
111.023 163039.2 36
112.0182 103946.1 23
113.026 41044 9
113.0393 297000.1 66
114.0339 207365.8 46
115.0417 62828.5 14
115.0543 99177.3 22
116.0495 49386.5 11
117.0573 20327 4
118.0214 56669.5 12
118.0288 21746.8 4
119.0292 62221.9 13
120.0371 304816 68
120.0443 23354.8 5
121.0322 61606.2 13
122.0152 193616.3906 43
122.0401 144603.1 32
123.023 510454.7 114
123.0354 322979.8 72
124.0183 177807 39
125.0199 146566.3 32
125.0388 112445.6 25
126.034 209846.2 47
127.0417 69386.2 15
128.0495 258082.3 57
129.0135 167352.0938 37
129.0447 368515.7 82
130.0089 45877.1 10
130.0401 117175.8 26
131.0292 813528 182
132.0245 361613.9 81
132.0371 64339.1 14
133.0323 63074.4 14
133.0449 378305.7 85
134.0401 138411.7 31
135.0478 53816.2 12
136.0315 53301.7 11
137.0387 117783.8 26
138.0112 17798.6 3
138.0341 73389.2 16
140.0496 93655 21
141.0572 20633.6 4
142.0214 54938.8 12
142.0654 17807.8 4
143.0292 85219.3 19
144.037 257401.3 57
145.0325 80993.7 18
146.0402 174613.5 39
146.0531 17015.1 3
146.0602 13008.7 2
147.0231 152373.4219 34
147.0353 103673.1 23
147.0477 23922.1 5
148.0182 111700.3 25
148.0307 54048.1 12
148.0559 74381.5 16
149.0198 205343.5 46
149.0388 172745.7 38
150.0343 83809.3 18
150.0465 244357.6 54
151.0356 339997.4 76
151.0418 41385.3 9
152.0306 19255.2 4
152.05 67889.9 15
152.0624 12062.8 2
153.0447 57509.8 12
153.0576 17678.9 3
154.0401 144521.1 32
155.0292 854245.9 191
156.0246 117891.4 26
156.0371 181309.3 40
157.045 411554.1 92
158.0401 497268.9 111
161.0387 680597 152
162.0274 60182.1 13
162.0464 94683.5 21
163.0414 16339.8 3
163.0544 226157.3 50
164.0438 12765.1 2
164.0496 112269.2 25
165.0448 21042.1 4
166.0214 24058.7 5
167.0293 91927.5 20
167.0491 40956 9
168.0372 870601.9 195
168.0441 57542.1 12
169.0326 60383 13
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//
