ACCESSION: MSBNK-Eawag-EQ362008
RECORD_TITLE: Sarafloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 4.7 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$SPLASH: splash10-0a7i-4940000000-9463f2c28615a52c711d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
55.0178 C3H3O+ 1 55.0178 -0.02
56.0495 C3H6N+ 1 56.0495 0.61
57.0135 C3H2F+ 1 57.0135 0.27
58.0651 C3H8N+ 1 58.0651 -0.44
59.0291 C3H4F+ 1 59.0292 -0.42
61.0073 C5H+ 2 61.0073 0.22
62.0151 C5H2+ 2 62.0151 -0.02
63.0229 C5H3+ 2 63.0229 0.21
64.0181 C4H2N+ 1 64.0182 -0.71
64.0308 C5H4+ 2 64.0308 0.6
65.0022 C4HO+ 1 65.0022 0.14
65.026 C4H3N+ 1 65.026 0.76
65.0386 C5H5+ 2 65.0386 0.21
66.0465 C5H6+ 2 66.0464 1.04
68.0057 C4HF+ 1 68.0057 -0.29
68.0495 C4H6N+ 1 68.0495 -0.08
69.0135 C4H2F+ 1 69.0135 -0.36
69.0446 C3H5N2+ 1 69.0447 -1.66
70.0213 C4H3F+ 1 70.0213 0.29
70.0652 C4H8N+ 1 70.0651 0.35
71.0292 C4H4F+ 1 71.0292 0.64
74.0151 C6H2+ 2 74.0151 -0.16
75.0229 C6H3+ 2 75.0229 -0.22
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 2 76.0308 -1.07
77.0022 C5HO+ 2 77.0022 -0.14
77.0385 C6H5+ 2 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.33
78.0465 C6H6+ 2 78.0464 1
79.0178 C5H3O+ 2 79.0178 -0.52
79.0415 C5H5N+ 1 79.0417 -1.4
81.0135 C5H2F+ 2 81.0135 0.31
82.0088 C4HFN+ 1 82.0088 0.32
82.0213 C5H3F+ 2 82.0213 -0.36
83.0291 C5H4F+ 2 83.0292 -0.18
84.037 C5H5F+ 2 84.037 0.84
87.0105 C6HN+ 1 87.0104 1.37
87.023 C7H3+ 2 87.0229 0.38
88.0182 C6H2N+ 1 88.0182 0.62
88.0307 C7H4+ 2 88.0308 -0.47
89.0386 C7H5+ 2 89.0386 0.15
90.0339 C6H4N+ 1 90.0338 0.72
90.0465 C7H6+ 2 90.0464 1.31
91.0416 C6H5N+ 1 91.0417 -0.89
91.0542 C7H7+ 2 91.0542 -0.07
92.0057 C6HF+ 2 92.0057 -0.21
92.0256 C6H4O+ 2 92.0257 -0.28
92.0495 C6H6N+ 1 92.0495 0.59
93.0136 C6H2F+ 2 93.0135 1.45
94.0214 C6H3F+ 2 94.0213 0.53
95.0292 C6H4F+ 2 95.0292 0.69
95.0492 C6H7O+ 2 95.0491 0.41
96.0243 C5H3FN+ 1 96.0244 -0.66
96.037 C6H5F+ 2 96.037 0.21
96.0444 C5H6NO+ 1 96.0444 0.62
97.0324 C5H4FN+ 1 97.0322 1.66
97.0448 C6H6F+ 2 97.0448 0.05
98.0152 C8H2+ 2 98.0151 0.9
98.04 C5H5FN+ 1 98.0401 -0.75
99.0229 C8H3+ 2 99.0229 0.14
100.0182 C7H2N+ 1 100.0182 -0.15
101.0197 C5H3F2+ 1 101.0197 -0.03
101.0386 C8H5+ 2 101.0386 0.53
102.0339 C7H4N+ 1 102.0338 0.24
102.0465 C8H6+ 2 102.0464 0.57
103.0416 C7H5N+ 1 103.0417 -0.2
103.0543 C8H7+ 2 103.0542 0.91
104.0495 C7H6N+ 1 104.0495 0.23
105.0135 C7H2F+ 2 105.0135 0.24
105.0447 C6H5N2+ 1 105.0447 0.15
106.0089 C6HFN+ 1 106.0088 1.1
106.0213 C7H3F+ 2 106.0213 0.19
107.0292 C7H4F+ 2 107.0292 0.24
108.0244 C6H3FN+ 1 108.0244 -0.03
108.037 C7H5F+ 2 108.037 0
109.0448 C7H6F+ 2 109.0448 0.41
110.0153 C9H2+ 2 110.0151 1.9
110.04 C6H5FN+ 1 110.0401 -0.67
111.0103 C8HN+ 1 111.0104 -0.18
111.0229 C9H3+ 2 111.0229 -0.06
112.0181 C8H2N+ 1 112.0182 -0.58
112.0319 C6H5FO+ 2 112.0319 0.5
113.0261 C8H3N+ 1 113.026 0.53
113.0395 CH5F2N3O+ 2 113.0395 -0.26
114.0339 C8H4N+ 1 114.0338 0.83
115.0416 C8H5N+ 1 115.0417 -0.35
115.0543 C9H7+ 2 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.25
118.0213 C8H3F+ 2 118.0213 0
118.0288 C7H4NO+ 1 118.0287 0.17
119.0294 C8H4F+ 2 119.0292 1.89
119.0492 C8H7O+ 2 119.0491 0.83
120.0371 C8H5F+ 2 120.037 1
120.0444 C7H6NO+ 1 120.0444 0.33
121.0323 C7H4FN+ 1 121.0322 0.92
121.0448 C8H6F+ 2 121.0448 0.04
122.0401 C7H5FN+ 1 122.0401 0.13
123.023 C10H3+ 2 123.0229 0.68
123.0353 C6H4FN2+ 1 123.0353 0.14
124.0182 C9H2N+ 1 124.0182 -0.12
125.0198 C7H3F2+ 1 125.0197 0.54
125.0387 C10H5+ 2 125.0386 0.67
126.034 C9H4N+ 1 126.0338 1.15
127.0417 C9H5N+ 1 127.0417 0.23
128.0495 C9H6N+ 1 128.0495 0.35
129.0447 C8H5N2+ 1 129.0447 0.04
129.0573 C9H7N+ 1 129.0573 -0.39
130.0086 C8HFN+ 1 130.0088 -1.49
130.0401 C7H4N3+ 1 130.04 0.97
130.0653 C9H8N+ 1 130.0651 1.42
131.0292 C9H4F+ 2 131.0292 0.5
132.0245 C8H3FN+ 1 132.0244 0.65
132.037 C9H5F+ 2 132.037 0.3
133.0323 C8H4FN+ 1 133.0322 0.16
133.0448 C9H6F+ 2 133.0448 0.19
134.0401 C8H5FN+ 1 134.0401 0.49
134.0602 C8H8NO+ 1 134.06 1.19
135.0479 C8H6FN+ 1 135.0479 0.3
136.031 C3H4F2N3O+ 3 136.0317 -4.74
136.0559 C8H7FN+ 1 136.0557 1.37
137.0388 C11H5+ 3 137.0386 2
138.0112 C7H3FO2+ 2 138.0112 0.66
138.0338 C10H4N+ 1 138.0338 -0.19
138.0467 C11H6+ 3 138.0464 2.02
140.0269 C7H5FO2+ 2 140.0268 0.79
140.037 C9H4N2+ 1 140.0369 1
140.0496 C10H6N+ 1 140.0495 1.17
141.0447 C9H5N2+ 1 141.0447 -0.03
141.0574 C10H7N+ 1 141.0573 0.35
142.0219 C10H3F+ 2 142.0213 3.87
142.0527 C9H6N2+ 1 142.0525 1.27
142.065 C10H8N+ 1 142.0651 -0.81
143.0293 C10H4F+ 2 143.0292 0.74
143.0604 C9H7N2+ 1 143.0604 0.32
144.037 C10H5F+ 2 144.037 0.49
144.0445 C9H6NO+ 1 144.0444 0.41
144.0558 C8H6N3+ 1 144.0556 0.95
145.0323 C9H4FN+ 1 145.0322 0.77
146.0401 C9H5FN+ 1 146.0401 0.45
146.0527 C10H7F+ 2 146.0526 0.75
146.0602 C9H8NO+ 1 146.06 0.89
147.0235 C4H3F2N3O+ 4 147.0239 -2.79
147.0353 C8H4FN2+ 1 147.0353 0.19
147.0479 C9H6FN+ 1 147.0479 0.08
148.0183 C11H2N+ 1 148.0182 0.98
148.0309 C12H4+ 2 148.0308 1.21
148.0557 C9H7FN+ 1 148.0557 0.24
149.0197 C9H3F2+ 1 149.0197 -0.56
149.0511 C8H6FN2+ 1 149.051 0.99
150.0344 C8H5FNO+ 2 150.035 -3.72
150.0465 C12H6+ 2 150.0464 0.46
151.0355 C9H5F2+ 1 151.0354 0.58
151.042 C11H5N+ 1 151.0417 2.51
151.0547 C12H7+ 4 151.0542 2.8
152.0306 C8H4F2N+ 1 152.0306 -0.08
152.0505 C8H7FNO+ 1 152.0506 -0.65
152.0623 C12H8+ 3 152.0621 1.37
153.0447 C10H5N2+ 1 153.0447 0.1
153.0577 C11H7N+ 2 153.0573 2.87
154.0401 C9H4N3+ 1 154.04 0.82
155.0293 C11H4F+ 2 155.0292 0.94
155.0604 C10H7N2+ 1 155.0604 0.03
156.0245 C10H3FN+ 1 156.0244 0.3
156.0371 C11H5F+ 2 156.037 0.64
156.0437 C10H6NO+ 1 156.0444 -4.3
156.0682 C10H8N2+ 1 156.0682 0.07
157.045 C11H6F+ 2 157.0448 1.12
157.052 C10H7NO+ 1 157.0522 -1.5
158.0402 C10H5FN+ 1 158.0401 0.74
159.048 C10H6FN+ 1 159.0479 1.01
160.0433 C9H5FN2+ 1 160.0431 0.76
161.0387 C13H5+ 2 161.0386 0.83
162.0276 C10H4F2+ 1 162.0276 0.2
162.0342 C9H5FNO+ 2 162.035 -4.62
162.0464 C13H6+ 2 162.0464 0.18
162.0717 C10H9FN+ 2 162.0714 2.14
163.042 C12H5N+ 1 163.0417 1.9
163.0543 C13H7+ 2 163.0542 0.2
164.0433 C10H6F2+ 1 164.0432 0.5
164.0497 C12H6N+ 1 164.0495 1.37
165.045 C11H5N2+ 1 165.0447 1.37
166.0219 C12H3F+ 3 166.0213 3.56
166.0526 C11H6N2+ 1 166.0525 0.06
167.0291 C12H4F+ 2 167.0292 -0.27
167.0492 C12H7O+ 2 167.0491 0.41
168.0371 C12H5F+ 2 168.037 0.95
168.0442 C11H6NO+ 1 168.0444 -1.19
169.0324 C11H4FN+ 1 169.0322 1.19
169.0448 C12H6F+ 2 169.0448 -0.15
169.065 C12H9O+ 3 169.0648 1.29
170.0403 C11H5FN+ 1 170.0401 1.33
170.0528 C12H7F+ 2 170.0526 0.88
170.0597 C11H8NO+ 1 170.06 -2.24
171.048 C11H6FN+ 1 171.0479 0.83
171.0548 C10H7N2O+ 1 171.0553 -3.09
172.0559 C11H7FN+ 1 172.0557 1.2
173.0194 C11H3F2+ 1 173.0197 -1.92
173.0511 C10H6FN2+ 1 173.051 0.85
174.0275 C11H4F2+ 1 174.0276 -0.56
174.0343 C10H5FNO+ 2 174.035 -3.78
174.0465 C14H6+ 2 174.0464 0.34
174.0589 C10H7FN2+ 1 174.0588 0.93
175.0354 C11H5F2+ 1 175.0354 0.21
175.042 C13H5N+ 2 175.0417 2.11
175.0539 C9H6FN3+ 2 175.054 -0.78
176.0307 C10H4F2N+ 1 176.0306 0.39
176.0431 C11H6F2+ 1 176.0432 -0.67
176.0501 C10H7FNO+ 2 176.0506 -2.89
177.0451 C9H6FN2O+ 2 177.0459 -4.28
177.0574 C13H7N+ 1 177.0573 0.62
178.065 C13H8N+ 1 178.0651 -0.54
179.0292 C13H4F+ 2 179.0292 0.53
179.0604 C12H7N2+ 1 179.0604 0.25
180.0245 C12H3FN+ 1 180.0244 0.48
180.0372 C13H5F+ 3 180.037 1.39
180.0449 C9H7FNO2+ 2 180.0455 -3.63
181.0448 C13H6F+ 2 181.0448 0.25
182.0401 C12H5FN+ 1 182.0401 0.31
183.0483 C12H6FN+ 2 183.0479 2.36
183.0607 C13H8F+ 3 183.0605 1.34
184.0321 C12H5FO+ 2 184.0319 1.06
184.0556 C12H7FN+ 1 184.0557 -0.73
185.0634 C12H8FN+ 1 185.0635 -0.86
186.0348 C11H5FNO+ 1 186.035 -0.69
186.0476 C12H7FO+ 2 186.0475 0.19
187.042 C11H6FNO+ 2 187.0428 -4.46
187.0554 C12H8FO+ 2 187.0554 0.32
188.0429 C12H6F2+ 1 188.0432 -1.64
188.0497 C11H7FNO+ 2 188.0506 -4.83
189.0384 C11H5F2N+ 1 189.0385 -0.35
189.0453 C10H6FN2O+ 2 189.0459 -3.21
189.0576 C14H7N+ 2 189.0573 1.37
190.0457 C11H6F2N+ 1 190.0463 -2.9
190.0652 C14H8N+ 1 190.0651 0.39
191.0292 C14H4F+ 2 191.0292 0.39
191.049 C9H6FN3O+ 2 191.0489 0.46
192.0371 C14H5F+ 2 192.037 0.47
192.0447 C13H6NO+ 2 192.0444 1.77
193.0325 C13H4FN+ 2 193.0322 1.41
193.0525 C13H7NO+ 2 193.0522 1.58
193.0648 C14H9O+ 3 193.0648 -0.01
194.0408 C13H5FN+ 2 194.0401 4
194.0527 C14H7F+ 2 194.0526 0.36
194.0604 C10H9FNO2+ 2 194.0612 -4.09
195.048 C13H6FN+ 1 195.0479 0.57
195.061 C14H8F+ 3 195.0605 2.85
196.0558 C13H7FN+ 1 196.0557 0.59
196.0686 C14H9F+ 3 196.0683 1.43
197.0511 C12H6FN2+ 1 197.051 0.65
197.0636 C13H8FN+ 1 197.0635 0.46
198.0273 C13H4F2+ 1 198.0276 -1.4
199.0354 C13H5F2+ 1 199.0354 0.09
200.0307 C12H4F2N+ 1 200.0306 0.49
200.0433 C13H6F2+ 1 200.0432 0.21
201.038 C12H5F2N+ 1 201.0385 -2.27
201.0508 C13H7F2+ 1 201.051 -1.36
202.0463 C12H6F2N+ 1 202.0463 0.19
202.0649 C15H8N+ 1 202.0651 -1.17
203.061 C11H8FN2O+ 2 203.0615 -2.3
204.0384 C12H6F2O+ 1 204.0381 1.11
204.055 C13H6N3+ 1 204.0556 -3.01
205.0453 C15H6F+ 3 205.0448 2.22
206.0402 C14H5FN+ 2 206.0401 0.86
207.048 C14H6FN+ 2 207.0479 0.63
207.0603 C10H7F2N3+ 2 207.0603 0.22
208.0559 C14H7FN+ 2 208.0557 0.75
209.0636 C14H8FN+ 1 209.0635 0.34
210.0267 C14H4F2+ 1 210.0276 -4.04
210.0584 C13H7FN2+ 1 210.0588 -1.99
210.0715 C14H9FN+ 2 210.0714 0.65
211.0428 C13H6FNO+ 1 211.0428 -0.02
211.0554 C14H8FO+ 2 211.0554 0.14
212.0272 C13H5FO2+ 3 212.0268 1.94
212.0505 C13H7FNO+ 2 212.0506 -0.61
213.0378 C13H5F2N+ 1 213.0385 -3.18
214.0458 C13H6F2N+ 1 214.0463 -2.11
214.0569 C6H8N5O4+ 1 214.0571 -0.65
214.0671 C13H9FNO+ 2 214.0663 3.74
215.0415 C12H5F2N2+ 1 215.0415 -0.1
215.0532 C13H7F2N+ 1 215.0541 -3.99
217.0325 C15H4FN+ 2 217.0322 1.11
219.0481 C15H6FN+ 2 219.0479 1.01
220.0557 C15H7FN+ 1 220.0557 -0.06
221.051 C11H7F2N2O+ 2 221.0521 -4.91
221.0635 C15H8FN+ 1 221.0635 -0.09
222.0605 C11H8F2N2O+ 1 222.0599 2.56
222.0714 C15H9FN+ 2 222.0714 0.43
223.0666 C14H8FN2+ 1 223.0666 -0.1
224.0309 C14H4F2N+ 1 224.0306 1.2
225.0389 C14H5F2N+ 1 225.0385 1.92
225.0499 C7H7N5O4+ 1 225.0493 2.78
225.0603 C11H9F2NO2+ 1 225.0596 3.17
226.0464 C14H6F2N+ 1 226.0463 0.61
227.0541 C14H7F2N+ 1 227.0541 -0.12
228.0629 C14H8F2N+ 1 228.0619 4.16
229.0576 C13H7F2N2+ 1 229.0572 1.65
230.0406 C13H6F2NO+ 2 230.0412 -2.55
231.048 C16H6FN+ 2 231.0479 0.44
232.0332 C13H6F2O2+ 1 232.033 0.74
232.0448 C12H6F2N2O+ 1 232.0443 2.24
232.0555 C16H7FN+ 1 232.0557 -0.84
233.0513 C12H7F2N2O+ 2 233.0521 -3.24
233.0628 C16H8FN+ 1 233.0635 -2.91
234.0589 C15H7FN2+ 2 234.0588 0.65
234.0715 C16H9FN+ 2 234.0714 0.58
235.0661 C15H8FN2+ 1 235.0666 -2.22
236.0506 C15H7FNO+ 3 236.0506 -0.12
236.0739 C15H9FN2+ 1 236.0744 -2.02
237.0216 C14H4FNO2+ 2 237.0221 -2.06
237.0386 C15H5F2N+ 1 237.0385 0.6
238.0466 C15H6F2N+ 1 238.0463 1.29
238.0664 C15H9FNO+ 2 238.0663 0.59
239.053 C15H7F2N+ 1 239.0541 -4.51
240.0618 C15H8F2N+ 1 240.0619 -0.63
241.057 C14H7F2N2+ 1 241.0572 -0.92
242.0641 C14H8F2N2+ 1 242.065 -3.91
243.0489 C14H7F2NO+ 2 243.049 -0.34
244.057 C14H8F2NO+ 1 244.0568 0.67
246.0458 C15H5FN3+ 2 246.0462 -1.51
247.0668 C16H8FN2+ 2 247.0666 1
252.0495 C15H6F2N2+ 1 252.0494 0.57
252.0612 C16H8F2N+ 1 252.0619 -2.79
253.058 C15H7F2N2+ 1 253.0572 3.32
254.0651 C15H8F2N2+ 1 254.065 0.37
255.0492 C15H7F2NO+ 1 255.049 0.78
256.0571 C15H8F2NO+ 1 256.0568 1.11
257.0284 C14H5F2NO2+ 2 257.0283 0.48
258.0357 C14H6F2NO2+ 2 258.0361 -1.67
259.0667 C17H8FN2+ 2 259.0666 0.22
260.0743 C17H9FN2+ 2 260.0744 -0.53
261.0697 C16H8FN3+ 3 261.0697 0.28
PK$NUM_PEAK: 341
PK$PEAK: m/z int. rel.int.
50.0151 251160 56
51.023 256325.5 57
52.0182 52480.9 11
53.0022 294512.8 66
53.0386 196957.8 44
55.0178 24718.2 5
56.0495 249331.2 56
57.0135 1381107.2 311
58.0651 46230.8 10
59.0291 94918.8 21
61.0073 87471.7 19
62.0151 379034.4 85
63.0229 1270043.1 286
64.0181 46739.9 10
64.0308 19163.9 4
65.0022 19518.4 4
65.026 12733.8 2
65.0386 173561.6 39
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//
