ACCESSION: MSBNK-Eawag-EQ366409
RECORD_TITLE: Danofloxacin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$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: splash10-0159-9500000000-cd5d86b62f92b051d6fd
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 1.24
52.0181 C3H2N+ 1 52.0182 -0.49
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 0.82
55.0179 C3H3O+ 1 55.0178 1.07
55.0417 C3H5N+ 1 55.0417 0.35
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 -0.1
57.0136 C3H2F+ 1 57.0135 0.79
58.0653 C3H8N+ 1 58.0651 2.31
61.0073 C5H+ 2 61.0073 0.06
62.0151 C5H2+ 2 62.0151 0.3
63.023 C5H3+ 2 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.54
65.0386 C5H5+ 2 65.0386 0.36
66.0464 C5H6+ 2 66.0464 0.73
67.0417 C4H5N+ 1 67.0417 0.59
68.0495 C4H6N+ 1 68.0495 0.65
70.0087 C3HFN+ 1 70.0088 -1.05
70.0213 C4H3F+ 1 70.0213 -0.14
70.0652 C4H8N+ 1 70.0651 0.92
74.0151 C6H2+ 2 74.0151 0.12
75.0229 C6H3+ 2 75.0229 -0.09
76.0182 C5H2N+ 1 76.0182 0.59
76.0308 C6H4+ 2 76.0308 0.77
77.0385 C6H5+ 2 77.0386 -0.6
78.0339 C5H4N+ 1 78.0338 0.44
78.0465 C6H6+ 2 78.0464 1.26
79.0417 C5H5N+ 1 79.0417 1.13
80.0495 C5H6N+ 1 80.0495 0.05
81.0135 C5H2F+ 1 81.0135 0.44
81.0573 C5H7N+ 1 81.0573 -0.38
82.0652 C5H8N+ 1 82.0651 0.42
83.0292 C5H4F+ 1 83.0292 0.18
84.0371 C5H5F+ 1 84.037 0.95
84.0808 C5H10N+ 1 84.0808 0.76
85.0073 C7H+ 2 85.0073 0.51
86.0151 C7H2+ 2 86.0151 -0.6
87.0105 C6HN+ 1 87.0104 2.06
87.023 C7H3+ 2 87.0229 0.73
88.0182 C6H2N+ 1 88.0182 0.62
88.0307 C7H4+ 2 88.0308 -0.13
89.0386 C7H5+ 2 89.0386 0.26
90.034 C6H4N+ 1 90.0338 1.38
90.0465 C7H6+ 2 90.0464 1.43
91.0544 C7H7+ 2 91.0542 1.46
92.0257 C6H4O+ 2 92.0257 0.69
93.0136 C6H2F+ 1 93.0135 0.81
94.0214 C6H3F+ 1 94.0213 0.64
94.0653 C6H8N+ 1 94.0651 2.07
95.0293 C6H4F+ 1 95.0292 1
95.0492 C6H7O+ 2 95.0491 0.83
96.037 C6H5F+ 1 96.037 0.52
96.0444 C5H6NO+ 1 96.0444 0.62
97.0448 C6H6F+ 1 97.0448 -0.15
98.0152 C8H2+ 2 98.0151 1.01
99.023 C8H3+ 2 99.0229 0.54
100.0182 C7H2N+ 1 100.0182 0.25
100.0308 C8H4+ 2 100.0308 0.18
101.0386 C8H5+ 2 101.0386 -0.16
102.034 C7H4N+ 1 102.0338 1.91
102.0465 C8H6+ 2 102.0464 0.87
103.0544 C8H7+ 2 103.0542 1.39
104.0496 C7H6N+ 1 104.0495 1.39
105.0136 C7H2F+ 1 105.0135 0.62
105.0448 C6H5N2+ 1 105.0447 0.72
106.0088 C6HFN+ 1 106.0088 0.34
106.0213 C7H3F+ 1 106.0213 0.19
107.0292 C7H4F+ 1 107.0292 0.52
108.0245 C6H3FN+ 1 108.0244 1.17
108.037 C7H5F+ 1 108.037 0.28
108.0448 C6H6NO+ 1 108.0444 3.89
109.0285 C6H5O2+ 2 109.0284 0.96
109.045 C7H6F+ 1 109.0448 1.61
110.0402 C6H5FN+ 1 110.0401 0.97
112.0181 C8H2N+ 1 112.0182 -0.32
112.0317 C6H5FO+ 1 112.0319 -2.09
113.0386 C9H5+ 2 113.0386 0.3
114.0339 C8H4N+ 1 114.0338 0.83
114.0467 C9H6+ 2 114.0464 2.53
115.0418 C8H5N+ 1 115.0417 1.3
115.0543 C9H7+ 2 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 1.07
117.0575 C8H7N+ 1 117.0573 1.28
118.0215 C8H3F+ 1 118.0213 1.53
118.0288 C7H4NO+ 1 118.0287 0.59
119.0292 C8H4F+ 1 119.0292 0.63
119.0494 C8H7O+ 2 119.0491 2.51
120.0207 C7H4O2+ 2 120.0206 1.08
120.0248 C7H3FN+ 1 120.0244 3.47
120.037 C8H5F+ 1 120.037 0.5
121.0325 C7H4FN+ 1 121.0322 2.08
121.0451 C8H6F+ 1 121.0448 2.69
122.0401 C7H5FN+ 1 122.0401 0.3
123.0355 C6H4FN2+ 1 123.0353 1.36
124.0182 C9H2N+ 1 124.0182 0.28
125.0387 C10H5+ 2 125.0386 0.83
126.034 C9H4N+ 1 126.0338 1.54
126.0464 C10H6+ 2 126.0464 0.07
127.0417 C9H5N+ 1 127.0417 0.63
127.0545 C10H7+ 2 127.0542 1.84
128.0497 C9H6N+ 1 128.0495 1.6
128.0623 C10H8+ 2 128.0621 1.78
129.0448 C8H5N2+ 1 129.0447 0.51
130.0403 C7H4N3+ 1 130.04 2.59
131.0292 C9H4F+ 1 131.0292 0.65
132.0245 C8H3FN+ 1 132.0244 0.58
133.0326 C8H4FN+ 1 133.0322 2.79
133.0449 C9H6F+ 1 133.0448 0.72
134.0402 C8H5FN+ 1 134.0401 1.39
134.0599 C8H8NO+ 1 134.06 -1.42
135.0481 C8H6FN+ 1 135.0479 1.56
136.0318 C8H5FO+ 1 136.0319 -0.62
137.039 C11H5+ 2 137.0386 3.24
138.0115 C7H3FO2+ 1 138.0112 2.4
138.034 C10H4N+ 1 138.0338 1.48
139.0294 C9H3N2+ 1 139.0291 2.05
139.0417 C10H5N+ 1 139.0417 0.64
139.0544 C11H7+ 2 139.0542 1.17
140.0496 C10H6N+ 1 140.0495 0.75
141.0449 C9H5N2+ 1 141.0447 1.46
141.0575 C10H7N+ 1 141.0573 1.41
142.0649 C10H8N+ 1 142.0651 -1.52
143.0495 C10H7O+ 2 143.0491 2.16
144.0372 C10H5F+ 1 144.037 1.25
144.0448 C9H6NO+ 1 144.0444 2.84
145.0324 C9H4FN+ 1 145.0322 1.39
145.0451 C10H6F+ 1 145.0448 2.31
145.0651 C10H9O+ 2 145.0648 2.33
146.0402 C9H5FN+ 1 146.0401 1.27
146.0476 C8H6N2O+ 1 146.0475 1.2
146.0526 C10H7F+ 1 146.0526 -0.48
146.0607 C9H8NO+ 2 146.06 4.38
147.0357 C8H4FN2+ 1 147.0353 2.91
147.0481 C9H6FN+ 1 147.0479 1.3
148.0559 C9H7FN+ 1 148.0557 1.46
150.0349 C8H5FNO+ 1 150.035 -0.59
150.047 C12H6+ 2 150.0464 3.85
152.0499 C11H6N+ 2 152.0495 2.53
152.0626 C12H8+ 2 152.0621 3.93
153.0448 C10H5N2+ 1 153.0447 0.49
153.0575 C11H7N+ 1 153.0573 1.56
154.04 C9H4N3+ 1 154.04 -0.09
154.0655 C11H8N+ 1 154.0651 2.3
155.0603 C10H7N2+ 1 155.0604 -0.35
157.0453 C11H6F+ 1 157.0448 2.83
157.0522 C10H7NO+ 1 157.0522 0.09
158.0403 C10H5FN+ 1 158.0401 1.37
158.0602 C10H8NO+ 1 158.06 0.95
159.0483 C10H6FN+ 1 159.0479 2.52
163.0547 C10H8FO+ 3 163.0554 -4.35
164.0499 C9H7FNO+ 2 164.0506 -4.44
165.045 C11H5N2+ 1 165.0447 1.43
165.0703 C13H9+ 3 165.0699 2.81
166.0526 C11H6N2+ 1 166.0525 0.24
166.0655 C12H8N+ 2 166.0651 2.37
167.0606 C11H7N2+ 1 167.0604 1.23
168.0444 C11H6NO+ 1 168.0444 -0.06
168.0686 C11H8N2+ 2 168.0682 2.5
170.0404 C11H5FN+ 1 170.0401 2.33
170.053 C12H7F+ 1 170.0526 1.88
170.0605 C11H8NO+ 2 170.06 2.76
171.0483 C11H6FN+ 1 171.0479 2.46
171.0554 C10H7N2O+ 1 171.0553 0.41
172.0559 C11H7FN+ 1 172.0557 1.31
173.0509 C10H6FN2+ 1 173.051 -0.07
174.0354 C10H5FNO+ 1 174.035 2.36
178.0653 C13H8N+ 1 178.0651 1.15
179.0381 C9H6FNO2+ 1 179.0377 2.19
179.0609 C12H7N2+ 2 179.0604 2.77
180.0558 C11H6N3+ 1 180.0556 0.92
182.0405 C12H5FN+ 1 182.0401 2.67
184.0561 C12H7FN+ 1 184.0557 2.37
185.0637 C12H8FN+ 1 185.0635 0.71
188.0506 C11H7FNO+ 1 188.0506 0.11
190.0656 C11H9FNO+ 2 190.0663 -3.62
191.0613 C10H8FN2O+ 2 191.0615 -1.3
192.0455 C10H7FNO2+ 1 192.0455 -0.38
192.0682 C13H8N2+ 1 192.0682 -0.26
197.0516 C12H6FN2+ 1 197.051 3.18
209.0645 C14H8FN+ 1 209.0635 4.79
216.0692 C12H9FN2O+ 2 216.0693 -0.47
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
50.0151 7363.9 58
51.023 11725.7 93
52.0181 2127.7 16
53.0022 53028.1 420
53.0386 8717.3 69
53.9975 2809 22
54.0339 9461.6 75
55.0179 630.3 5
55.0417 2696.8 21
55.0543 7611.6 60
56.0495 2219 17
57.0136 18663.9 148
58.0653 433.6 3
61.0073 3357.9 26
62.0151 6401.4 50
63.023 17371.7 137
64.0182 1762 13
65.0386 12926.6 102
66.0464 917.5 7
67.0417 125866.5 999
68.0495 4658 36
70.0087 3762.8 29
70.0213 3056.3 24
70.0652 3269.9 25
74.0151 22016.1 174
75.0229 46305.9 367
76.0182 4383.4 34
76.0308 3062.9 24
77.0385 3447.1 27
78.0339 1686.6 13
78.0465 840.2 6
79.0417 2477.7 19
80.0495 33111 262
81.0135 15999 126
81.0573 4002.3 31
82.0652 64734.4 513
83.0292 12460.8 98
84.0371 1860 14
84.0808 545.7 4
85.0073 3280.2 26
86.0151 5554.3 44
87.0105 2799.3 22
87.023 11031.3 87
88.0182 7148.9 56
88.0307 3522.5 27
89.0386 12818.8 101
90.034 740 5
90.0465 1885.2 14
91.0544 672 5
92.0257 1383.9 10
93.0136 10650.9 84
94.0214 4656.6 36
94.0653 1864 14
95.0293 629.2 4
95.0492 7978.1 63
96.037 4617.8 36
96.0444 3865.3 30
97.0448 416.3 3
98.0152 9352.7 74
99.023 37539.4 297
100.0182 15697.8 124
100.0308 3801 30
101.0386 2842.7 22
102.034 1816.7 14
102.0465 2573.3 20
103.0544 629.8 4
104.0496 795.4 6
105.0136 12606.5 100
105.0448 6430.1 51
106.0088 4217.1 33
106.0213 3257 25
107.0292 35175.1 279
108.0245 2959.3 23
108.037 2890 22
108.0448 384.6 3
109.0285 2468 19
109.045 740.7 5
110.0402 396 3
112.0181 4506 35
112.0317 833.5 6
113.0386 18262.9 144
114.0339 12878 102
114.0467 2108.3 16
115.0418 2190 17
115.0543 7401.9 58
116.0496 1781.4 14
117.0575 605.6 4
118.0215 2589.2 20
118.0288 756.8 6
119.0292 503.5 3
119.0494 1852.8 14
120.0207 884.3 7
120.0248 773.4 6
120.037 12954.5 102
121.0325 664.6 5
121.0451 520.3 4
122.0401 2783.9 22
123.0355 2418.7 19
124.0182 4126.7 32
125.0387 11140 88
126.034 4431.7 35
126.0464 7570.2 60
127.0417 4076.9 32
127.0545 2628.3 20
128.0497 4405.7 34
128.0623 574.1 4
129.0448 7429 58
130.0403 764.2 6
131.0292 7395 58
132.0245 17518.2 139
133.0326 2609.3 20
133.0449 17389.9 138
134.0402 3745.3 29
134.0599 394 3
135.0481 2054.8 16
136.0318 607.3 4
137.039 660.5 5
138.0115 822 6
138.034 2660.9 21
139.0294 2359.3 18
139.0417 1882.6 14
139.0544 5469.5 43
140.0496 14173.2 112
141.0449 528 4
141.0575 2084.8 16
142.0649 467.3 3
143.0495 4183.7 33
144.0372 8528.5 67
144.0448 519.4 4
145.0324 1958 15
145.0451 2295.4 18
145.0651 445.4 3
146.0402 4835.7 38
146.0476 546.3 4
146.0526 4518.2 35
146.0607 342 2
147.0357 1487.4 11
147.0481 810.8 6
148.0559 639.1 5
150.0349 3155.9 25
150.047 2240.4 17
152.0499 4673.6 37
152.0626 572.2 4
153.0448 5172.8 41
153.0575 840.4 6
154.04 6033.3 47
154.0655 1609.9 12
155.0603 2712.2 21
157.0453 5990.4 47
157.0522 1288.1 10
158.0403 6879.3 54
158.0602 436.2 3
159.0483 3814.9 30
163.0547 2707.8 21
164.0499 5597.7 44
165.045 666.7 5
165.0703 494.8 3
166.0526 3537.4 28
166.0655 745.8 5
167.0606 668.8 5
168.0444 761.8 6
168.0686 423.8 3
170.0404 1815.8 14
170.053 1480.9 11
170.0605 2212.3 17
171.0483 2629.4 20
171.0554 540.5 4
172.0559 7994 63
173.0509 3096.4 24
174.0354 377.3 2
178.0653 405.8 3
179.0381 546.4 4
179.0609 1763.3 13
180.0558 671.8 5
182.0405 392.1 3
184.0561 734.6 5
185.0637 642.2 5
188.0506 845.1 6
190.0656 497.3 3
191.0613 551.8 4
192.0455 456.2 3
192.0682 375.7 2
197.0516 1623.6 12
209.0645 426.8 3
216.0692 369.4 2
//
