ACCESSION: MSBNK-Eawag-EQ366408
RECORD_TITLE: Danofloxacin; 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 3664
CH$NAME: Danofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-7-(5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20FN3O3
CH$EXACT_MASS: 357.14887
CH$SMILES: CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
CH$LINK: CAS
112398-08-0
CH$LINK: PUBCHEM
CID:71335
CH$LINK: INCHIKEY
QMLVECGLEOSESV-RYUDHWBXSA-N
CH$LINK: CHEMSPIDER
64439
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561
MS$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: splash10-00lr-8900000000-0a67491d94a23e285357
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.64
52.0183 C3H2N+ 1 52.0182 1.43
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 1.01
55.0179 C3H3O+ 1 55.0178 1.43
55.0417 C3H5N+ 1 55.0417 1.08
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 1.15
57.0135 C3H2F+ 1 57.0135 0.62
57.0573 C3H7N+ 1 57.0573 -0.89
58.0651 C3H8N+ 1 58.0651 0.25
60.0245 C2H3FN+ 1 60.0244 1.6
61.0072 C5H+ 2 61.0073 -0.6
62.0151 C5H2+ 2 62.0151 -0.02
63.023 C5H3+ 2 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.38
65.0386 C5H5+ 2 65.0386 0.67
66.0464 C5H6+ 2 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 0.59
68.0495 C4H6N+ 1 68.0495 0.36
69.0574 C4H7N+ 1 69.0573 0.86
70.0088 C3HFN+ 1 70.0088 0.52
70.0212 C4H3F+ 1 70.0213 -1.28
70.0652 C4H8N+ 1 70.0651 0.78
74.0151 C6H2+ 2 74.0151 -0.02
74.0963 C4H12N+ 1 74.0964 -1.16
75.0229 C6H3+ 2 75.0229 0.05
76.018 C5H2N+ 1 76.0182 -1.91
76.0307 C6H4+ 2 76.0308 -0.02
77.0385 C6H5+ 2 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 0.06
78.0463 C6H6+ 2 78.0464 -1.17
79.0417 C5H5N+ 1 79.0417 0.5
79.0542 C6H7+ 2 79.0542 -0.34
80.0495 C5H6N+ 1 80.0495 0.18
81.0136 C5H2F+ 1 81.0135 0.68
81.0574 C5H7N+ 1 81.0573 0.73
82.0652 C5H8N+ 1 82.0651 0.54
83.0291 C5H4F+ 1 83.0292 -0.3
84.037 C5H5F+ 1 84.037 -0.12
84.0808 C5H10N+ 1 84.0808 0.41
85.0072 C7H+ 2 85.0073 -1.02
86.0152 C7H2+ 2 86.0151 1.26
87.0105 C6HN+ 1 87.0104 1.26
87.023 C7H3+ 2 87.0229 0.73
88.0182 C6H2N+ 1 88.0182 0.62
88.0308 C7H4+ 2 88.0308 0.66
89.0386 C7H5+ 2 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 0.27
90.0465 C7H6+ 2 90.0464 1.09
91.0542 C7H7+ 2 91.0542 -0.07
92.0257 C6H4O+ 2 92.0257 0.8
93.0137 C6H2F+ 1 93.0135 1.78
93.0574 C6H7N+ 1 93.0573 1.39
94.0213 C6H3F+ 1 94.0213 -0.21
94.0653 C6H8N+ 1 94.0651 1.32
95.0492 C6H7O+ 2 95.0491 0.72
96.0371 C6H5F+ 1 96.037 1.46
96.0444 C5H6NO+ 1 96.0444 0.41
96.0807 C6H10N+ 1 96.0808 -0.58
98.0151 C8H2+ 2 98.0151 0.29
99.023 C8H3+ 2 99.0229 0.54
100.0182 C7H2N+ 1 100.0182 0.45
100.0308 C8H4+ 2 100.0308 0.08
101.0387 C8H5+ 2 101.0386 0.73
102.0338 C7H4N+ 1 102.0338 0.14
102.0465 C8H6+ 2 102.0464 0.67
103.0416 C7H5N+ 1 103.0417 -0.98
103.0542 C8H7+ 2 103.0542 -0.55
104.0495 C7H6N+ 1 104.0495 0.33
105.0136 C7H2F+ 1 105.0135 1.1
105.0448 C6H5N2+ 1 105.0447 0.91
106.0087 C6HFN+ 1 106.0088 -0.22
106.0214 C7H3F+ 1 106.0213 0.76
107.0292 C7H4F+ 1 107.0292 0.7
108.0244 C6H3FN+ 1 108.0244 0.24
108.0371 C7H5F+ 1 108.037 0.83
109.0283 C6H5O2+ 2 109.0284 -0.79
109.0321 C6H4FN+ 1 109.0322 -1.27
109.0448 C7H6F+ 1 109.0448 0.23
112.0183 C8H2N+ 1 112.0182 1.29
112.0319 C6H5FO+ 1 112.0319 -0.22
113.0387 C9H5+ 2 113.0386 0.65
114.0339 C8H4N+ 1 114.0338 0.83
114.0463 C9H6+ 2 114.0464 -0.54
115.0417 C8H5N+ 1 115.0417 0.6
115.0543 C9H7+ 2 115.0542 0.9
116.0497 C8H6N+ 1 116.0495 2.19
117.0574 C8H7N+ 1 117.0573 0.51
118.0213 C8H3F+ 1 118.0213 -0.51
118.0286 C7H4NO+ 1 118.0287 -1.19
119.0293 C8H4F+ 1 119.0292 1.39
119.0493 C8H7O+ 2 119.0491 1
120.0206 C7H4O2+ 2 120.0206 -0.17
120.0245 C7H3FN+ 1 120.0244 0.39
120.0371 C8H5F+ 1 120.037 0.83
121.0322 C7H4FN+ 1 121.0322 0.09
121.0449 C8H6F+ 1 121.0448 0.62
122.0401 C7H5FN+ 1 122.0401 0.54
123.0237 C7H4FO+ 1 123.0241 -3.41
123.0355 C6H4FN2+ 1 123.0353 1.28
123.0478 C7H6FN+ 1 123.0479 -0.32
124.0183 C9H2N+ 1 124.0182 1.25
125.0387 C10H5+ 2 125.0386 0.99
126.0341 C9H4N+ 1 126.0338 2.1
126.0465 C10H6+ 2 126.0464 0.78
127.0418 C9H5N+ 1 127.0417 1.02
127.0543 C10H7+ 2 127.0542 0.26
128.0495 C9H6N+ 1 128.0495 0.35
128.0621 C10H8+ 2 128.0621 0.38
129.0448 C8H5N2+ 1 129.0447 0.66
130.0399 C7H4N3+ 1 130.04 -0.33
130.0651 C9H8N+ 1 130.0651 -0.27
131.0292 C9H4F+ 1 131.0292 0.5
132.0245 C8H3FN+ 1 132.0244 0.8
132.037 C9H5F+ 1 132.037 0.3
132.0444 C8H6NO+ 1 132.0444 -0.15
132.0569 C9H8O+ 2 132.057 -0.35
133.0323 C8H4FN+ 1 133.0322 0.46
133.0449 C9H6F+ 1 133.0448 0.56
134.0401 C8H5FN+ 1 134.0401 0.64
134.06 C8H8NO+ 1 134.06 -0.38
135.0479 C8H6FN+ 1 135.0479 0.53
136.0319 C8H5FO+ 1 136.0319 0.04
137.0391 C11H5+ 3 137.0386 3.45
138.0114 C7H3FO2+ 1 138.0112 1.6
138.034 C10H4N+ 1 138.0338 1.26
139.0292 C9H3N2+ 1 139.0291 0.97
139.0416 C10H5N+ 1 139.0417 -0.15
139.0543 C11H7+ 2 139.0542 0.82
140.0496 C10H6N+ 1 140.0495 0.89
141.0447 C9H5N2+ 1 141.0447 -0.46
141.0573 C10H7N+ 1 141.0573 0.28
142.0289 C9H4NO+ 1 142.0287 0.98
142.0528 C9H6N2+ 1 142.0525 1.48
142.065 C10H8N+ 1 142.0651 -0.6
143.0493 C10H7O+ 2 143.0491 0.97
143.0607 C9H7N2+ 1 143.0604 2.48
144.0372 C10H5F+ 1 144.037 1.46
144.0437 C9H6NO+ 1 144.0444 -4.44
145.0322 C9H4FN+ 1 145.0322 -0.41
145.0449 C10H6F+ 1 145.0448 0.86
145.0647 C10H9O+ 2 145.0648 -0.42
146.0402 C9H5FN+ 1 146.0401 1.21
146.0527 C10H7F+ 1 146.0526 0.55
147.0354 C8H4FN2+ 1 147.0353 0.73
147.0482 C9H6FN+ 1 147.0479 1.98
148.0558 C9H7FN+ 1 148.0557 0.72
149.051 C8H6FN2+ 1 149.051 0.18
150.0349 C8H5FNO+ 1 150.035 -0.26
150.0468 C12H6+ 2 150.0464 2.46
151.0422 C8H6FNO+ 2 151.0428 -3.66
152.0498 C11H6N+ 1 152.0495 2.2
152.0622 C12H8+ 2 152.0621 0.78
153.045 C10H5N2+ 1 153.0447 1.86
153.0576 C11H7N+ 1 153.0573 2.15
154.0401 C9H4N3+ 1 154.04 0.63
154.0652 C11H8N+ 1 154.0651 0.48
155.0605 C10H7N2+ 1 155.0604 0.61
157.0396 C9H5N2O+ 1 157.0396 0.07
157.0449 C11H6F+ 1 157.0448 0.73
157.0522 C10H7NO+ 1 157.0522 0.16
158.0402 C10H5FN+ 1 158.0401 0.93
158.06 C10H8NO+ 1 158.06 -0.44
159.0479 C10H6FN+ 1 159.0479 0.13
159.0552 C9H7N2O+ 1 159.0553 -0.5
159.061 C11H8F+ 1 159.0605 3.36
160.0432 C9H5FN2+ 1 160.0431 0.45
160.0559 C10H7FN+ 1 160.0557 1.1
161.0271 C9H4FNO+ 1 161.0271 -0.33
161.0517 C9H6FN2+ 1 161.051 4.7
161.0642 C10H8FN+ 1 161.0635 4.17
162.0353 C9H5FNO+ 1 162.035 2.11
162.0465 C13H6+ 2 162.0464 0.36
162.0588 C9H7FN2+ 1 162.0588 -0.11
163.0552 C10H8FO+ 1 163.0554 -0.79
164.0504 C9H7FNO+ 1 164.0506 -1.58
165.0448 C11H5N2+ 1 165.0447 0.34
165.0701 C13H9+ 2 165.0699 1.47
166.0528 C11H6N2+ 1 166.0525 1.75
166.065 C12H8N+ 1 166.0651 -0.58
167.0238 C10H3N2O+ 1 167.024 -1.31
167.0606 C11H7N2+ 1 167.0604 1.47
167.0729 C12H9N+ 1 167.073 -0.54
168.0444 C11H6NO+ 1 168.0444 0.12
168.0565 C7H7FN3O+ 2 168.0568 -1.35
168.0683 C11H8N2+ 1 168.0682 0.54
169.0518 C11H7NO+ 1 169.0522 -2.22
170.0401 C11H5FN+ 1 170.0401 0.45
170.0526 C12H7F+ 1 170.0526 -0.29
170.06 C11H8NO+ 1 170.06 -0.35
171.0481 C11H6FN+ 1 171.0479 1.35
171.0548 C10H7N2O+ 1 171.0553 -2.68
172.0558 C11H7FN+ 1 172.0557 0.85
173.0512 C10H6FN2+ 1 173.051 1.37
174.0349 C10H5FNO+ 1 174.035 -0.16
174.0586 C10H7FN2+ 1 174.0588 -0.96
177.0454 C9H6FN2O+ 2 177.0459 -2.87
177.0572 C13H7N+ 1 177.0573 -0.85
178.0529 C9H7FN2O+ 2 178.0537 -4.56
178.0651 C13H8N+ 1 178.0651 -0.37
179.0376 C9H6FNO2+ 1 179.0377 -0.38
179.0607 C12H7N2+ 2 179.0604 2.04
180.0552 C11H6N3+ 1 180.0556 -2.13
181.0762 C12H9N2+ 1 181.076 1.02
182.0399 C12H5FN+ 1 182.0401 -0.79
183.061 C13H8F+ 1 183.0605 2.81
184.0558 C12H7FN+ 1 184.0557 0.52
185.0509 C11H6FN2+ 1 185.051 -0.5
185.0635 C12H8FN+ 1 185.0635 -0.05
186.0586 C11H7FN2+ 1 186.0588 -1.06
187.0307 C10H4FN2O+ 1 187.0302 2.37
187.0427 C11H6FNO+ 1 187.0428 -0.71
187.0665 C11H8FN2+ 1 187.0666 -0.44
188.0503 C11H7FNO+ 2 188.0506 -1.48
191.0732 C14H9N+ 2 191.073 1.15
192.0454 C10H7FNO2+ 1 192.0455 -0.75
192.068 C13H8N2+ 1 192.0682 -0.78
193.0765 C13H9N2+ 2 193.076 2.25
195.0555 C12H7N2O+ 2 195.0553 1.23
196.0549 C13H7FN+ 1 196.0557 -3.85
197.0512 C12H6FN2+ 1 197.051 1.1
198.0589 C12H7FN2+ 1 198.0588 0.52
199.0671 C12H8FN2+ 1 199.0666 2.45
200.0506 C12H7FNO+ 1 200.0506 -0.24
203.0383 C11H6FNO2+ 1 203.0377 2.77
203.0613 C11H8FN2O+ 2 203.0615 -0.97
209.0634 C14H8FN+ 1 209.0635 -0.62
210.0584 C13H7FN2+ 1 210.0588 -1.94
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
50.0151 3227.9 20
51.023 5001.1 31
52.0183 804 5
53.0022 53007.5 334
53.0386 7801.8 49
53.9975 1788.8 11
54.0339 6114.3 38
55.0179 556.1 3
55.0417 3502.4 22
55.0543 10187.3 64
56.0495 3959.7 24
57.0135 7942.7 50
57.0573 440.9 2
58.0651 559.2 3
60.0245 400.3 2
61.0072 437.7 2
62.0151 1791.8 11
63.023 6348.2 40
64.0182 670.6 4
65.0386 16391.3 103
66.0464 2770.6 17
67.0417 152533 962
68.0495 7322.6 46
69.0574 620.9 3
70.0088 421.7 2
70.0212 916.6 5
70.0652 8161.1 51
74.0151 4771.9 30
74.0963 491.3 3
75.0229 22548 142
76.018 857.9 5
76.0307 723.6 4
77.0385 2959.9 18
78.0338 2150.1 13
78.0463 717.1 4
79.0417 3999.6 25
79.0542 685.8 4
80.0495 44763.7 282
81.0136 7184.5 45
81.0574 7991.4 50
82.0652 158299.6 999
83.0291 8882.3 56
84.037 2046.8 12
84.0808 3104.8 19
85.0072 404.4 2
86.0152 2610.5 16
87.0105 620.3 3
87.023 4571 28
88.0182 4665 29
88.0308 2270 14
89.0386 9251 58
90.0339 645.6 4
90.0465 1585 10
91.0542 706.3 4
92.0257 350.5 2
93.0137 5577 35
93.0574 729.4 4
94.0213 1675.4 10
94.0653 5795.6 36
95.0492 7650.1 48
96.0371 3754.3 23
96.0444 4065.1 25
96.0807 794.4 5
98.0151 1557.2 9
99.023 16246 102
100.0182 7585.8 47
100.0308 2204.2 13
101.0387 2551.5 16
102.0338 2590.8 16
102.0465 2927.9 18
103.0416 609.6 3
103.0542 808.8 5
104.0495 1605.4 10
105.0136 6074.8 38
105.0448 6256.1 39
106.0087 2256 14
106.0214 2834 17
107.0292 27441.9 173
108.0244 2537.5 16
108.0371 4494 28
109.0283 2392.5 15
109.0321 1406.4 8
109.0448 2510 15
112.0183 3678.8 23
112.0319 1496.9 9
113.0387 12666.5 79
114.0339 12112.7 76
114.0463 1856.6 11
115.0417 4193.6 26
115.0543 13355.2 84
116.0497 2947.6 18
117.0574 1442.8 9
118.0213 2051 12
118.0286 692.4 4
119.0293 711.9 4
119.0493 2351.5 14
120.0206 698.8 4
120.0245 1925.3 12
120.0371 12855 81
121.0322 759.5 4
121.0449 863.3 5
122.0401 3756.7 23
123.0237 628.3 3
123.0355 3170.1 20
123.0478 1762 11
124.0183 695.9 4
125.0387 14126.3 89
126.0341 6455.3 40
126.0465 7279 45
127.0418 5721.9 36
127.0543 4569 28
128.0495 8768.3 55
128.0621 2915.3 18
129.0448 11083.7 69
130.0399 1586.2 10
130.0651 633.1 3
131.0292 5209.5 32
132.0245 27234.5 171
132.037 1625.7 10
132.0444 2542.3 16
132.0569 1759.5 11
133.0323 7014.7 44
133.0449 30709.3 193
134.0401 8721.6 55
134.06 2240.5 14
135.0479 6071.9 38
136.0319 839.7 5
137.0391 1317.1 8
138.0114 720.3 4
138.034 2366.4 14
139.0292 8229.9 51
139.0416 1582.8 9
139.0543 5330.3 33
140.0496 27434.7 173
141.0447 606.9 3
141.0573 5342.7 33
142.0289 859 5
142.0528 767.5 4
142.065 467.1 2
143.0493 6768.7 42
143.0607 546.7 3
144.0372 6040.4 38
144.0437 2840 17
145.0322 2112.6 13
145.0449 4621.5 29
145.0647 1560.4 9
146.0402 10352.5 65
146.0527 11929.2 75
147.0354 1851.6 11
147.0482 3264.4 20
148.0558 5628.6 35
149.051 417.2 2
150.0349 8081.5 51
150.0468 829.2 5
151.0422 5316.2 33
152.0498 13083.7 82
152.0622 849.1 5
153.045 7554 47
153.0576 2899 18
154.0401 7895.4 49
154.0652 8984.2 56
155.0605 8084.8 51
157.0396 2568.5 16
157.0449 3751.7 23
157.0522 1519 9
158.0402 11957.9 75
158.06 605.2 3
159.0479 9937 62
159.0552 2072.3 13
159.061 626.9 3
160.0432 1854.4 11
160.0559 4038.6 25
161.0271 692.6 4
161.0517 1117.7 7
161.0642 444.7 2
162.0353 1290.6 8
162.0465 499.7 3
162.0588 527.8 3
163.0552 2905.5 18
164.0504 5943.6 37
165.0448 718.3 4
165.0701 2861.7 18
166.0528 6339.3 40
166.065 1889.2 11
167.0238 554.3 3
167.0606 3944.2 24
167.0729 741.4 4
168.0444 944 5
168.0565 1601.3 10
168.0683 2646.1 16
169.0518 408.1 2
170.0401 398.8 2
170.0526 1642.7 10
170.06 6181.9 39
171.0481 6820.2 43
171.0548 831.7 5
172.0558 31071.8 196
173.0512 14233.3 89
174.0349 946.4 5
174.0586 648.3 4
177.0454 450.7 2
177.0572 819.3 5
178.0529 493.5 3
178.0651 1410.8 8
179.0376 1977.8 12
179.0607 5381.8 33
180.0552 583.1 3
181.0762 707.3 4
182.0399 1630.7 10
183.061 874.8 5
184.0558 3884.2 24
185.0509 808.8 5
185.0635 2370.3 14
186.0586 2686.6 16
187.0307 550.2 3
187.0427 405.4 2
187.0665 1752.9 11
188.0503 2063.7 13
191.0732 2787.9 17
192.0454 771 4
192.068 2386.2 15
193.0765 850.8 5
195.0555 606 3
196.0549 787 4
197.0512 4242.6 26
198.0589 729.8 4
199.0671 578.7 3
200.0506 1994.6 12
203.0383 613.3 3
203.0613 435.8 2
209.0634 665.6 4
210.0584 424.8 2
//
