ACCESSION: MSBNK-Eawag-EQ366407
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-001i-8900000000-71f222bbf178d2374e9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.11
54.0339 C3H4N+ 1 54.0338 0.64
55.0417 C3H5N+ 1 55.0417 0.72
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.97
57.0135 C3H2F+ 1 57.0135 -0.43
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.94
60.0245 C2H3FN+ 1 60.0244 2.27
63.0229 C5H3+ 2 63.0229 0.06
65.0386 C5H5+ 2 65.0386 0.51
66.0464 C5H6+ 2 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.44
68.0495 C4H6N+ 1 68.0495 0.36
69.0573 C4H7N+ 1 69.0573 0.57
69.0699 C5H9+ 2 69.0699 0.63
70.0651 C4H8N+ 1 70.0651 0.2
74.0964 C4H12N+ 1 74.0964 -0.08
75.0229 C6H3+ 2 75.0229 -0.22
76.0182 C5H2N+ 1 76.0182 0.98
77.0385 C6H5+ 2 77.0386 -1.12
78.0339 C5H4N+ 1 78.0338 0.57
79.0416 C5H5N+ 1 79.0417 -0.64
79.0542 C6H7+ 2 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 -0.2
81.0573 C5H7N+ 1 81.0573 0.49
82.0651 C5H8N+ 1 82.0651 0.17
83.0291 C5H4F+ 1 83.0292 -0.54
83.0729 C5H9N+ 1 83.073 -0.49
84.037 C5H5F+ 1 84.037 0.6
84.0808 C5H10N+ 1 84.0808 -0.07
87.0229 C7H3+ 2 87.0229 -0.07
88.0183 C6H2N+ 1 88.0182 1.07
89.0386 C7H5+ 2 89.0386 0.04
90.0465 C7H6+ 2 90.0464 0.76
91.0543 C7H7+ 2 91.0542 1.24
93.0135 C6H2F+ 1 93.0135 -0.59
93.0573 C6H7N+ 1 93.0573 -0.11
94.0652 C6H8N+ 1 94.0651 0.47
95.0292 C6H4F+ 1 95.0292 0.58
95.0492 C6H7O+ 2 95.0491 0.41
95.0604 C5H7N2+ 1 95.0604 0.69
96.037 C6H5F+ 1 96.037 0.52
96.0444 C5H6NO+ 1 96.0444 0.1
96.0808 C6H10N+ 1 96.0808 0.56
97.0449 C6H6F+ 1 97.0448 0.98
99.0229 C8H3+ 2 99.0229 0.04
100.0182 C7H2N+ 1 100.0182 0.25
102.034 C7H4N+ 1 102.0338 1.42
102.0465 C8H6+ 2 102.0464 0.57
103.0417 C7H5N+ 1 103.0417 0.96
103.0543 C8H7+ 2 103.0542 1.1
104.0496 C7H6N+ 1 104.0495 1
105.0136 C7H2F+ 1 105.0135 0.62
105.0448 C6H5N2+ 1 105.0447 0.53
107.0292 C7H4F+ 1 107.0292 0.61
108.0245 C6H3FN+ 1 108.0244 0.71
108.037 C7H5F+ 1 108.037 0.56
108.0445 C6H6NO+ 1 108.0444 1.11
109.0323 C6H4FN+ 1 109.0322 0.75
109.0448 C7H6F+ 1 109.0448 0.14
110.0403 C6H5FN+ 1 110.0401 1.87
112.0183 C8H2N+ 1 112.0182 0.84
113.0386 C9H5+ 2 113.0386 0.47
114.034 C8H4N+ 1 114.0338 1.53
114.0465 C9H6+ 2 114.0464 1.04
115.0417 C8H5N+ 1 115.0417 0.6
115.0543 C9H7+ 2 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.04
117.0572 C8H7N+ 1 117.0573 -1.12
118.0214 C8H3F+ 1 118.0213 0.43
118.0287 C7H4NO+ 1 118.0287 -0.34
119.0493 C8H7O+ 2 119.0491 1.17
120.0246 C7H3FN+ 1 120.0244 1.72
120.037 C8H5F+ 1 120.037 0.17
121.0323 C7H4FN+ 1 121.0322 0.34
121.0449 C8H6F+ 1 121.0448 1.12
122.0401 C7H5FN+ 1 122.0401 0.3
123.0354 C6H4FN2+ 1 123.0353 1.03
123.0478 C7H6FN+ 1 123.0479 -0.97
125.0387 C10H5+ 2 125.0386 0.83
126.0341 C9H4N+ 1 126.0338 2.26
126.0464 C10H6+ 2 126.0464 -0.17
127.0417 C9H5N+ 1 127.0417 0.78
127.0543 C10H7+ 2 127.0542 0.58
128.0495 C9H6N+ 1 128.0495 0.27
128.062 C10H8+ 2 128.0621 -0.64
129.0447 C8H5N2+ 1 129.0447 0.04
129.0574 C9H7N+ 1 129.0573 0.54
130.0653 C9H8N+ 1 130.0651 1.11
131.0291 C9H4F+ 1 131.0292 -0.19
132.0245 C8H3FN+ 1 132.0244 1.03
132.0372 C9H5F+ 1 132.037 1.67
132.0445 C8H6NO+ 1 132.0444 0.83
132.057 C9H8O+ 2 132.057 0.33
133.0323 C8H4FN+ 1 133.0322 0.23
133.0449 C9H6F+ 1 133.0448 0.56
134.0402 C8H5FN+ 1 134.0401 0.72
134.06 C8H8NO+ 1 134.06 -0.15
135.0479 C8H6FN+ 1 135.0479 0.23
136.0559 C8H7FN+ 1 136.0557 1.22
139.0292 C9H3N2+ 1 139.0291 0.61
139.0545 C11H7+ 2 139.0542 1.82
140.0495 C10H6N+ 1 140.0495 0.46
141.0447 C9H5N2+ 1 141.0447 0.18
141.0574 C10H7N+ 1 141.0573 0.35
142.0289 C9H4NO+ 1 142.0287 0.98
142.0525 C9H6N2+ 1 142.0525 -0.42
142.0651 C10H8N+ 1 142.0651 0.17
143.0605 C9H7N2+ 1 143.0604 0.74
144.0446 C9H6NO+ 1 144.0444 1.46
145.0323 C9H4FN+ 1 145.0322 0.63
145.0449 C10H6F+ 1 145.0448 0.93
145.065 C10H9O+ 2 145.0648 1.09
146.0402 C9H5FN+ 1 146.0401 1.07
146.0527 C10H7F+ 1 146.0526 0.48
146.0599 C9H8NO+ 1 146.06 -0.89
147.0354 C8H4FN2+ 1 147.0353 0.53
147.048 C9H6FN+ 1 147.0479 0.62
147.0603 C10H8F+ 1 147.0605 -0.78
148.0558 C9H7FN+ 1 148.0557 0.51
149.0512 C8H6FN2+ 1 149.051 1.79
149.0637 C9H8FN+ 1 149.0635 0.88
150.0351 C8H5FNO+ 1 150.035 1.08
150.047 C12H6+ 2 150.0464 3.99
151.0426 C8H6FNO+ 1 151.0428 -1.21
152.0498 C11H6N+ 1 152.0495 2.4
152.0623 C12H8+ 2 152.0621 1.3
153.0449 C10H5N2+ 1 153.0447 1.08
153.0574 C11H7N+ 1 153.0573 0.45
154.0401 C9H4N3+ 1 154.04 0.69
154.0652 C11H8N+ 1 154.0651 0.81
155.0604 C10H7N2+ 1 155.0604 0.23
155.0732 C11H9N+ 1 155.073 1.41
156.0679 C10H8N2+ 1 156.0682 -2.05
156.0809 C11H10N+ 1 156.0808 0.86
157.0396 C9H5N2O+ 1 157.0396 0.01
157.0452 C11H6F+ 1 157.0448 2.39
157.0523 C10H7NO+ 1 157.0522 0.54
158.0402 C10H5FN+ 1 158.0401 0.93
158.0599 C10H8NO+ 1 158.06 -0.95
159.0482 C10H6FN+ 1 159.0479 1.83
159.0553 C9H7N2O+ 1 159.0553 0.13
159.0608 C11H8F+ 1 159.0605 2.11
160.0434 C9H5FN2+ 1 160.0431 1.7
160.0557 C10H7FN+ 1 160.0557 0.29
161.0273 C9H4FNO+ 1 161.0271 1.1
161.0513 C9H6FN2+ 1 161.051 2.22
161.0637 C10H8FN+ 1 161.0635 1.25
162.0352 C9H5FNO+ 1 162.035 1.74
162.0463 C13H6+ 2 162.0464 -0.57
162.0589 C9H7FN2+ 1 162.0588 0.45
163.0424 C9H6FNO+ 2 163.0428 -2.35
163.0555 C10H8FO+ 1 163.0554 0.68
163.0665 C9H8FN2+ 1 163.0666 -0.81
164.0504 C9H7FNO+ 1 164.0506 -1.58
165.0451 C11H5N2+ 2 165.0447 2.34
165.0699 C13H9+ 2 165.0699 0.38
166.0527 C11H6N2+ 1 166.0525 0.85
166.0652 C12H8N+ 1 166.0651 0.45
167.0241 C10H3N2O+ 1 167.024 0.72
167.0605 C11H7N2+ 1 167.0604 0.87
167.073 C12H9N+ 1 167.073 0.18
168.0446 C11H6NO+ 1 168.0444 1.01
168.056 C7H7FN3O+ 2 168.0568 -4.32
168.0683 C11H8N2+ 1 168.0682 0.42
168.0805 C12H10N+ 1 168.0808 -1.88
169.0517 C11H7NO+ 1 169.0522 -2.75
169.0762 C11H9N2+ 1 169.076 0.74
170.0404 C11H5FN+ 1 170.0401 2.21
170.0529 C12H7F+ 1 170.0526 1.41
170.06 C11H8NO+ 1 170.06 -0.35
171.0482 C11H6FN+ 1 171.0479 1.82
171.0548 C10H7N2O+ 1 171.0553 -2.63
172.0558 C11H7FN+ 1 172.0557 0.44
173.0511 C10H6FN2+ 1 173.051 0.91
173.0629 C11H8FN+ 1 173.0635 -3.58
174.0351 C10H5FNO+ 1 174.035 0.53
174.0594 C10H7FN2+ 1 174.0588 3.4
174.0711 C11H9FN+ 1 174.0714 -1.46
175.0428 C10H6FNO+ 1 175.0428 -0.02
175.0668 C10H8FN2+ 1 175.0666 0.95
176.0505 C10H7FNO+ 1 176.0506 -0.9
177.0577 C13H7N+ 2 177.0573 2.54
178.0301 C9H5FNO2+ 1 178.0299 1.22
178.0425 C10H7FO2+ 1 178.0425 0.29
178.0529 C9H7FN2O+ 2 178.0537 -4.62
178.066 C10H9FNO+ 1 178.0663 -1.23
179.0378 C9H6FNO2+ 1 179.0377 0.74
179.0606 C12H7N2+ 1 179.0604 1.04
180.0446 C9H7FNO2+ 2 180.0455 -4.9
180.0556 C11H6N3+ 1 180.0556 -0.08
180.0681 C12H8N2+ 1 180.0682 -0.61
180.0805 C13H10N+ 1 180.0808 -1.64
181.0759 C12H9N2+ 1 181.076 -0.52
182.0401 C12H5FN+ 1 182.0401 0.36
182.0475 C11H6N2O+ 1 182.0475 0.25
182.0598 C12H8NO+ 1 182.06 -1.1
182.0716 C11H8N3+ 2 182.0713 1.96
183.0548 C11H7N2O+ 1 183.0553 -2.45
183.0614 C13H8F+ 1 183.0605 5
183.0681 C12H9NO+ 1 183.0679 1.12
184.0558 C12H7FN+ 1 184.0557 0.3
184.0629 C11H8N2O+ 1 184.0631 -1.16
185.0507 C11H6FN2+ 1 185.051 -1.1
185.0636 C12H8FN+ 1 185.0635 0.22
185.0713 C11H9N2O+ 2 185.0709 1.89
186.0589 C11H7FN2+ 1 186.0588 0.82
186.0714 C12H9FN+ 1 186.0714 0.25
187.0303 C10H4FN2O+ 1 187.0302 0.28
187.0432 C11H6FNO+ 1 187.0428 1.96
187.0667 C11H8FN2+ 1 187.0666 0.52
188.0144 C10H3FNO2+ 1 188.0142 0.73
188.0505 C11H7FNO+ 1 188.0506 -0.79
189.0459 C10H6FN2O+ 1 189.0459 0.38
189.0586 C11H8FNO+ 1 189.0584 0.62
189.0821 C11H10FN2+ 1 189.0823 -0.6
190.0658 C11H9FNO+ 2 190.0663 -2.41
191.0611 C10H8FN2O+ 2 191.0615 -2.39
191.0729 C14H9N+ 1 191.073 -0.27
192.0456 C10H7FNO2+ 1 192.0455 0.14
192.0683 C13H8N2+ 1 192.0682 0.31
192.0809 C14H10N+ 1 192.0808 0.86
193.0536 C10H8FNO2+ 1 193.0534 1.05
193.0761 C13H9N2+ 1 193.076 0.44
194.0608 C10H9FNO2+ 2 194.0612 -2.23
195.0194 C11H3N2O2+ 2 195.0189 2.39
195.0552 C12H7N2O+ 1 195.0553 -0.36
196.0557 C13H7FN+ 1 196.0557 0.24
197.0512 C12H6FN2+ 1 197.051 1.05
197.0709 C12H9N2O+ 1 197.0709 -0.1
198.0587 C12H7FN2+ 1 198.0588 -0.24
198.0722 C13H9FN+ 1 198.0714 4.42
199.0667 C12H8FN2+ 1 199.0666 0.54
200.0506 C12H7FNO+ 1 200.0506 0.06
200.0744 C12H9FN2+ 1 200.0744 -0.09
201.0585 C12H8FNO+ 1 201.0584 0.23
202.0544 C11H7FN2O+ 1 202.0537 3.55
202.0657 C12H9FNO+ 2 202.0663 -2.91
203.0376 C11H6FNO2+ 1 203.0377 -0.38
203.0617 C11H8FN2O+ 1 203.0615 1.14
205.0538 C11H8FNO2+ 1 205.0534 2.35
205.0767 C11H10FN2O+ 2 205.0772 -2.13
206.0248 C10H5FNO3+ 1 206.0248 -0.04
206.084 C14H10N2+ 2 206.0838 0.97
207.0553 C13H7N2O+ 1 207.0553 0.25
207.092 C14H11N2+ 2 207.0917 1.38
208.0873 C13H10N3+ 3 208.0869 1.62
210.0591 C13H7FN2+ 1 210.0588 1.34
211.0668 C13H8FN2+ 1 211.0666 0.84
212.0746 C13H9FN2+ 1 212.0744 1
212.0869 C14H11FN+ 1 212.087 -0.49
213.0824 C13H10FN2+ 1 213.0823 0.55
214.0663 C13H9FNO+ 1 214.0663 0.15
215.0252 C11H4FN2O2+ 1 215.0251 0.27
215.0617 C12H8FN2O+ 1 215.0615 1.08
217.041 C11H6FN2O2+ 1 217.0408 0.96
217.0769 C12H10FN2O+ 2 217.0772 -1.05
218.0841 C15H10N2+ 2 218.0838 1.06
221.0711 C14H9N2O+ 2 221.0709 0.95
223.0666 C14H8FN2+ 1 223.0666 -0.24
224.0739 C14H9FN2+ 1 224.0744 -2.4
226.0531 C13H7FN2O+ 2 226.0537 -2.62
227.062 C13H8FN2O+ 1 227.0615 1.99
233.0358 C11H6FN2O3+ 1 233.0357 0.57
235.0511 C11H8FN2O3+ 2 235.0513 -1.22
239.0617 C14H8FN2O+ 1 239.0615 0.89
239.0987 C15H12FN2+ 1 239.0979 3.33
255.0566 C14H8FN2O2+ 1 255.0564 0.81
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
50.015 872.2 2
51.023 2398 6
53.0022 50733.6 127
53.0386 6665.1 16
53.9975 697.8 1
54.0339 5628.7 14
55.0417 2978.4 7
55.0543 17056.5 42
56.0495 4985.5 12
57.0135 676 1
57.0573 2646.8 6
58.0652 521.9 1
60.0245 471.4 1
63.0229 1658.3 4
65.0386 18239.8 45
66.0464 2917.4 7
67.0417 143834 360
68.0495 13696.6 34
69.0573 579.7 1
69.0699 458.4 1
70.0651 29354 73
74.0964 1687.2 4
75.0229 4937.1 12
76.0182 663.2 1
77.0385 1554.2 3
78.0339 2514.7 6
79.0416 1494.1 3
79.0542 2332.1 5
80.0495 59155.3 148
81.0573 19261 48
82.0651 398758.2 999
83.0291 3373.7 8
83.0729 8176 20
84.037 1773.9 4
84.0808 10590.3 26
87.0229 662.4 1
88.0183 549.2 1
89.0386 4462.2 11
90.0465 1706.8 4
91.0543 986.5 2
93.0135 680.2 1
93.0573 1688.6 4
94.0652 17361.9 43
95.0292 673.3 1
95.0492 6607.4 16
95.0604 670.6 1
96.037 2172.8 5
96.0444 6084.2 15
96.0808 6550.5 16
97.0449 835.8 2
99.0229 2951.6 7
100.0182 488.6 1
102.034 461.2 1
102.0465 543.4 1
103.0417 550.7 1
103.0543 1806.1 4
104.0496 838.1 2
105.0136 711.1 1
105.0448 4074.1 10
107.0292 12421.8 31
108.0245 1697.8 4
108.037 3467.9 8
108.0445 966.1 2
109.0323 776.4 1
109.0448 2368.4 5
110.0403 506.4 1
112.0183 1692.9 4
113.0386 4815 12
114.034 5442.8 13
114.0465 815.7 2
115.0417 4004.7 10
115.0543 10835.8 27
116.0495 4461.1 11
117.0572 2981.3 7
118.0214 678.4 1
118.0287 1640.9 4
119.0493 2097.9 5
120.0246 2254.2 5
120.037 6123.1 15
121.0323 823.8 2
121.0449 1491.5 3
122.0401 6364.9 15
123.0354 1697.8 4
123.0478 3107.7 7
125.0387 5891.1 14
126.0341 3338.8 8
126.0464 4244 10
127.0417 2809.3 7
127.0543 5579.7 13
128.0495 7774.2 19
128.062 3224.9 8
129.0447 8251.9 20
129.0574 692 1
130.0653 1923.9 4
131.0291 506.6 1
132.0245 17166.1 43
132.0372 1852.5 4
132.0445 1959.3 4
132.057 1884.8 4
133.0323 5478.1 13
133.0449 37230.9 93
134.0402 12259.1 30
134.06 2427.5 6
135.0479 12885.3 32
136.0559 2564 6
139.0292 6365.5 15
139.0545 2327 5
140.0495 27842.6 69
141.0447 1885.2 4
141.0574 8336.7 20
142.0289 1983 4
142.0525 1997 5
142.0651 1895.4 4
143.0605 2604.6 6
144.0446 3381 8
145.0323 2555.6 6
145.0449 5603 14
145.065 2193.8 5
146.0402 9815.9 24
146.0527 19905.6 49
146.0599 3267.2 8
147.0354 2967.3 7
147.048 6813 17
147.0603 914.4 2
148.0558 11443.2 28
149.0512 2383.9 5
149.0637 500.9 1
150.0351 11099.9 27
150.047 613.5 1
151.0426 4480.3 11
152.0498 17579.1 44
152.0623 1761 4
153.0449 5269.3 13
153.0574 3002.4 7
154.0401 5562.7 13
154.0652 18172.9 45
155.0604 13433.3 33
155.0732 755.7 1
156.0679 481.3 1
156.0809 689.6 1
157.0396 6250.3 15
157.0452 2914.4 7
157.0523 2044.2 5
158.0402 9132.3 22
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//