ACCESSION: MSBNK-Eawag-EQ366404
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-053r-9174000000-817479986334c01eb863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 -0.31
54.0339 C3H4N+ 1 54.0338 0.64
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.26
57.0573 C3H7N+ 1 57.0573 0.34
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 2 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 2 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 0.36
69.07 C5H9+ 2 69.0699 1.06
70.0652 C4H8N+ 1 70.0651 0.35
74.0964 C4H12N+ 1 74.0964 -0.08
75.0479 C3H6FN+ 1 75.0479 0.42
79.0542 C6H7+ 2 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.18
81.0574 C5H7N+ 1 81.0573 0.73
82.0651 C5H8N+ 1 82.0651 0.17
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.53
94.0652 C6H8N+ 1 94.0651 0.79
95.0729 C6H9N+ 1 95.073 -0.22
96.0808 C6H10N+ 1 96.0808 0.46
97.0761 C5H9N2+ 1 97.076 0.88
97.0886 C6H11N+ 1 97.0886 -0.42
105.0447 C6H5N2+ 1 105.0447 0.05
147.0479 C9H6FN+ 1 147.0479 0.28
147.0607 C10H8F+ 1 147.0605 1.53
148.0557 C9H7FN+ 1 148.0557 0.11
149.0508 C8H6FN2+ 1 149.051 -0.76
154.0654 C11H8N+ 1 154.0651 1.78
155.0605 C10H7N2+ 1 155.0604 0.94
160.0559 C10H7FN+ 1 160.0557 1.48
161.0637 C10H8FN+ 1 161.0635 0.88
162.0589 C9H7FN2+ 1 162.0588 0.57
162.0712 C10H9FN+ 1 162.0714 -1.2
163.0668 C9H8FN2+ 1 163.0666 1.02
164.051 C9H7FNO+ 1 164.0506 2.2
168.0684 C11H8N2+ 1 168.0682 1.13
169.0762 C11H9N2+ 1 169.076 1.1
172.0558 C11H7FN+ 1 172.0557 0.67
173.0512 C10H6FN2+ 1 173.051 1.6
173.0636 C11H8FN+ 1 173.0635 0.18
174.0589 C10H7FN2+ 1 174.0588 0.41
174.0714 C11H9FN+ 1 174.0714 0.15
175.0666 C10H8FN2+ 1 175.0666 0.21
175.0794 C11H10FN+ 1 175.0792 1.49
176.0507 C10H7FNO+ 1 176.0506 0.41
176.0744 C10H9FN2+ 1 176.0744 -0.39
178.0539 C9H7FN2O+ 1 178.0537 1.17
179.0618 C9H8FN2O+ 1 179.0615 1.47
181.0763 C12H9N2+ 2 181.076 1.52
182.0601 C12H8NO+ 1 182.06 0.49
183.092 C12H11N2+ 2 183.0917 1.72
184.0395 C11H6NO2+ 1 184.0393 1.06
184.0632 C11H8N2O+ 1 184.0631 0.25
184.0757 C12H10NO+ 1 184.0757 0.27
185.0639 C12H8FN+ 1 185.0635 2.22
186.059 C11H7FN2+ 1 186.0588 1.09
186.0715 C12H9FN+ 1 186.0714 0.73
187.0428 C11H6FNO+ 1 187.0428 0.25
187.0667 C11H8FN2+ 1 187.0666 0.36
188.0506 C11H7FNO+ 1 188.0506 0.11
188.0747 C11H9FN2+ 1 188.0744 1.39
188.0873 C12H11FN+ 1 188.087 1.68
189.0459 C10H6FN2O+ 1 189.0459 -0.09
189.0825 C11H10FN2+ 1 189.0823 1.57
189.0949 C12H12FN+ 1 189.0948 0.11
190.0538 C10H7FN2O+ 1 190.0537 0.51
190.0661 C11H9FNO+ 1 190.0663 -0.89
191.0616 C10H8FN2O+ 1 191.0615 0.48
193.0768 C13H9N2+ 2 193.076 4.07
195.0328 C9H6FNO3+ 1 195.0326 0.86
195.0922 C13H11N2+ 2 195.0917 2.44
196.0634 C12H8N2O+ 2 196.0631 1.56
197.0472 C12H7NO2+ 1 197.0471 0.56
197.0713 C12H9N2O+ 2 197.0709 1.68
197.1076 C13H13N2+ 2 197.1073 1.29
198.0714 C13H9FN+ 1 198.0714 0.28
199.0671 C12H8FN2+ 1 199.0666 2.45
200.0506 C12H7FNO+ 1 200.0506 -0.29
200.0746 C12H9FN2+ 1 200.0744 0.96
201.0586 C12H8FNO+ 1 201.0584 0.63
201.0824 C12H10FN2+ 1 201.0823 0.83
202.0664 C12H9FNO+ 1 202.0663 0.6
202.0903 C12H11FN2+ 1 202.0901 1.15
203.0616 C11H8FN2O+ 1 203.0615 0.41
203.0978 C12H12FN2+ 1 203.0979 -0.26
204.0695 C11H9FN2O+ 1 204.0693 0.97
204.0819 C12H11FNO+ 1 204.0819 0.06
205.0771 C11H10FN2O+ 1 205.0772 -0.13
207.092 C14H11N2+ 2 207.0917 1.38
209.0714 C13H9N2O+ 2 209.0709 2.2
209.1073 C14H13N2+ 1 209.1073 -0.31
211.0671 C13H8FN2+ 1 211.0666 2.59
211.0867 C13H11N2O+ 1 211.0866 0.33
212.0749 C13H9FN2+ 1 212.0744 2.18
212.087 C14H11FN+ 1 212.087 -0.07
213.0827 C13H10FN2+ 1 213.0823 1.96
213.0952 C14H12FN+ 1 213.0948 1.6
214.0541 C12H7FN2O+ 1 214.0537 1.9
214.0668 C13H9FNO+ 1 214.0663 2.3
214.0902 C13H11FN2+ 1 214.0901 0.57
215.0257 C11H4FN2O2+ 1 215.0251 2.64
215.0618 C12H8FN2O+ 1 215.0615 1.55
215.0979 C13H12FN2+ 1 215.0979 -0.11
216.0697 C12H9FN2O+ 1 216.0693 1.52
216.081 C13H11FNO+ 2 216.0819 -4.16
216.1058 C13H13FN2+ 1 216.1057 0.19
217.0413 C11H6FN2O2+ 1 217.0408 2.34
217.0776 C12H10FN2O+ 1 217.0772 1.9
218.0489 C11H7FN2O2+ 1 218.0486 1.25
218.0848 C12H11FN2O+ 2 218.085 -0.84
219.093 C12H12FN2O+ 1 219.0928 0.88
221.0707 C14H9N2O+ 1 221.0709 -0.9
221.107 C15H13N2+ 1 221.1073 -1.56
222.0789 C14H10N2O+ 2 222.0788 0.52
223.0505 C13H7N2O2+ 2 223.0502 1.46
225.0825 C14H10FN2+ 1 225.0823 1.23
225.1027 C14H13N2O+ 2 225.1022 1.96
226.0905 C14H11FN2+ 1 226.0901 1.69
227.0615 C13H8FN2O+ 2 227.0615 -0.12
227.0981 C14H12FN2+ 1 227.0979 0.65
228.0529 C12H8N2O3+ 1 228.0529 -0.41
228.0695 C13H9FN2O+ 1 228.0693 0.82
228.0821 C14H11FNO+ 1 228.0819 0.66
229.0774 C13H10FN2O+ 1 229.0772 0.93
229.1139 C14H14FN2+ 1 229.1136 1.43
230.0487 C12H7FN2O2+ 1 230.0486 0.49
230.0855 C13H11FN2O+ 1 230.085 2.12
231.0568 C12H8FN2O2+ 1 231.0564 1.72
231.093 C13H12FN2O+ 1 231.0928 0.75
234.0565 C12H9FNO3+ 1 234.0561 1.63
235.0518 C11H8FN2O3+ 1 235.0513 2.1
235.0642 C12H10FNO3+ 1 235.0639 1.18
235.0871 C15H11N2O+ 2 235.0866 2.26
236.0593 C11H9FN2O3+ 1 236.0592 0.37
237.1024 C15H13N2O+ 2 237.1022 0.72
238.0979 C14H12N3O+ 3 238.0975 1.94
239.0613 C14H8FN2O+ 2 239.0615 -0.78
239.098 C15H12FN2+ 1 239.0979 0.28
240.0703 C14H9FN2O+ 1 240.0693 3.86
240.1056 C15H13FN2+ 1 240.1057 -0.53
241.0773 C14H10FN2O+ 1 241.0772 0.67
241.0888 C18H11N+ 2 241.0886 0.7
241.113 C15H14FN2+ 1 241.1136 -2.34
242.0852 C14H11FN2O+ 1 242.085 0.69
242.0966 C18H12N+ 2 242.0964 0.6
243.0567 C13H8FN2O2+ 1 243.0564 1.31
243.0929 C14H12FN2O+ 1 243.0928 0.46
244.0644 C13H9FN2O2+ 1 244.0643 0.5
244.1005 C14H13FN2O+ 2 244.1006 -0.63
245.0726 C13H10FN2O2+ 1 245.0721 2.28
245.1087 C14H14FN2O+ 1 245.1085 1.07
248.0948 C16H12N2O+ 2 248.0944 1.59
248.1185 C16H14N3+ 3 248.1182 1.31
249.1021 C16H13N2O+ 1 249.1022 -0.6
251.1183 C16H15N2O+ 2 251.1179 1.67
252.1135 C15H14N3O+ 3 252.1131 1.47
253.0778 C15H10FN2O+ 1 253.0772 2.42
253.1212 C15H15N3O+ 3 253.121 1.09
254.0487 C14H7FN2O2+ 2 254.0486 0.37
254.0851 C15H11FN2O+ 2 254.085 0.38
255.0566 C14H8FN2O2+ 1 255.0564 0.7
256.0644 C14H9FN2O2+ 1 256.0643 0.64
257.0722 C14H10FN2O2+ 2 257.0721 0.38
257.0931 C14H13N2O3+ 1 257.0921 3.93
257.1083 C15H14FN2O+ 2 257.1085 -0.73
259.0877 C14H12FN2O2+ 2 259.0877 -0.09
261.0672 C13H10FN2O3+ 2 261.067 0.59
263.0829 C13H12FN2O3+ 1 263.0826 0.96
263.1183 C17H15N2O+ 2 263.1179 1.67
264.0771 C15H10N3O2+ 3 264.0768 1.24
264.1499 C17H18N3+ 3 264.1495 1.5
267.0927 C16H12FN2O+ 2 267.0928 -0.29
268.1008 C16H13FN2O+ 2 268.1006 0.7
269.1092 C16H14FN2O+ 1 269.1085 2.72
271.1241 C16H16FN2O+ 2 271.1241 0.12
272.0596 C14H9FN2O3+ 1 272.0592 1.39
273.0671 C14H10FN2O3+ 2 273.067 0.45
274.0749 C14H11FN2O3+ 2 274.0748 0.32
275.0826 C14H12FN2O3+ 2 275.0826 -0.06
277.0986 C14H14FN2O3+ 1 277.0983 0.99
278.0926 C16H12N3O2+ 3 278.0924 0.67
279.1003 C16H13N3O2+ 3 279.1002 0.29
281.1084 C17H14FN2O+ 1 281.1085 -0.24
282.0884 C15H12N3O3+ 1 282.0873 3.77
283.1242 C17H16FN2O+ 1 283.1241 0.43
284.0832 C15H11FN3O2+ 3 284.083 0.88
285.14 C17H18FN2O+ 1 285.1398 0.92
287.0825 C15H12FN2O3+ 2 287.0826 -0.58
289.0983 C15H14FN2O3+ 2 289.0983 0.08
295.0872 C17H12FN2O2+ 1 295.0877 -1.84
296.1555 C18H19FN3+ 1 296.1558 -0.99
298.099 C16H13FN3O2+ 3 298.0986 1.07
298.1352 C17H17FN3O+ 2 298.135 0.51
301.0985 C16H14FN2O3+ 2 301.0983 0.77
312.1509 C18H19FN3O+ 1 312.1507 0.81
315.1139 C17H16FN2O3+ 1 315.1139 -0.21
318.1248 C16H17FN3O3+ 2 318.1248 -0.21
320.1396 C19H18N3O2+ 2 320.1394 0.71
338.1501 C19H20N3O3+ 1 338.1499 0.51
340.1454 C19H19FN3O2+ 1 340.1456 -0.47
344.1414 C18H19FN3O3+ 1 344.1405 2.54
358.1564 C19H21FN3O3+ 1 358.1561 0.65
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
53.0022 795.7 1
53.0386 1761.6 2
54.0339 914.9 1
55.0543 4302.6 6
56.0495 2854.5 4
57.0573 4854 7
58.0652 3334 4
65.0386 2749 4
67.0417 14757.9 21
67.0542 9140.4 13
68.0495 33386.5 48
69.07 3363.9 4
70.0652 81087.3 118
74.0964 1993.9 2
75.0479 7452.8 10
79.0542 17701.2 25
80.0495 16670.5 24
81.0574 36755.2 53
82.0651 682514.6 999
83.0729 125453.9 183
84.0808 22170.7 32
94.0652 62231.9 91
95.0729 1028.4 1
96.0808 112808.6 165
97.0761 6625.7 9
97.0886 4938.4 7
105.0447 879.2 1
147.0479 783.5 1
147.0607 858.8 1
148.0557 2256.5 3
149.0508 822.3 1
154.0654 3101.3 4
155.0605 1677.9 2
160.0559 825.3 1
161.0637 2243.2 3
162.0589 1032.5 1
162.0712 709.8 1
163.0668 689.2 1
164.051 725 1
168.0684 2421.7 3
169.0762 2155.9 3
172.0558 2920.5 4
173.0512 768.3 1
173.0636 1708.8 2
174.0589 931.2 1
174.0714 6961.4 10
175.0666 3443.2 5
175.0794 1825.8 2
176.0507 1748.1 2
176.0744 976.1 1
178.0539 9612.4 14
179.0618 2155.3 3
181.0763 1053.6 1
182.0601 794.5 1
183.092 1624.3 2
184.0395 2513.9 3
184.0632 1867.2 2
184.0757 1643.4 2
185.0639 980.5 1
186.059 2963.9 4
186.0715 2362.6 3
187.0428 1015 1
187.0667 8639.9 12
188.0506 2012.4 2
188.0747 3720.9 5
188.0873 2771.1 4
189.0459 6770 9
189.0825 5890 8
189.0949 4045.2 5
190.0538 4854.2 7
190.0661 1011.1 1
191.0616 4188.6 6
193.0768 2678.6 3
195.0328 1669.6 2
195.0922 726.2 1
196.0634 3553.1 5
197.0472 1829.6 2
197.0713 2591.3 3
197.1076 10159.6 14
198.0714 986.1 1
199.0671 1112.7 1
200.0506 4440.4 6
200.0746 2770.5 4
201.0586 8520.2 12
201.0824 3976.9 5
202.0664 37268.8 54
202.0903 2203.3 3
203.0616 26681.2 39
203.0978 4639.9 6
204.0695 3576.4 5
204.0819 2957.5 4
205.0771 2157.1 3
207.092 2508.5 3
209.0714 2793.5 4
209.1073 1797.4 2
211.0671 776.6 1
211.0867 1068.3 1
212.0749 2504.5 3
212.087 3663.2 5
213.0827 4521.6 6
213.0952 2723.2 3
214.0541 1849.2 2
214.0668 3876.9 5
214.0902 10051.2 14
215.0257 7458.3 10
215.0618 40188 58
215.0979 6363.8 9
216.0697 11549.3 16
216.081 810.2 1
216.1058 1020.8 1
217.0413 3456 5
217.0776 10359.3 15
218.0489 35362.3 51
218.0848 4070.2 5
219.093 10155.6 14
221.0707 2154.9 3
221.107 869.7 1
222.0789 3255.4 4
223.0505 830.8 1
225.0825 2448.4 3
225.1027 1731.7 2
226.0905 1819.4 2
227.0615 4849.7 7
227.0981 9258.6 13
228.0529 742.3 1
228.0695 2611.6 3
228.0821 1771.9 2
229.0774 41523.5 60
229.1139 2175.4 3
230.0487 865.7 1
230.0855 4931.7 7
231.0568 4025.3 5
231.093 29435 43
234.0565 2818.5 4
235.0518 1057.4 1
235.0642 1022.7 1
235.0871 1780 2
236.0593 18332.1 26
237.1024 17555.6 25
238.0979 8763.4 12
239.0613 810.8 1
239.098 6451.8 9
240.0703 3442.1 5
240.1056 5802.7 8
241.0773 12766.6 18
241.0888 788.4 1
241.113 1080.6 1
242.0852 14456 21
242.0966 854.5 1
243.0567 6914.3 10
243.0929 5625.6 8
244.0644 780.3 1
244.1005 975.3 1
245.0726 1776.9 2
245.1087 16364.5 23
248.0948 854.1 1
248.1185 721.9 1
249.1021 691 1
251.1183 827.4 1
252.1135 4653.7 6
253.0778 4330.3 6
253.1212 4164.7 6
254.0487 11937.6 17
254.0851 840.3 1
255.0566 225964.4 330
256.0644 22647.9 33
257.0722 2933.3 4
257.0931 1856.1 2
257.1083 14928.8 21
259.0877 987.1 1
261.0672 2238.5 3
263.0829 5725.5 8
263.1183 2897.5 4
264.0771 3890.4 5
264.1499 2276 3
267.0927 5117.3 7
268.1008 3043.2 4
269.1092 3144.5 4
271.1241 28249.8 41
272.0596 3252.9 4
273.0671 57613.4 84
274.0749 6329 9
275.0826 9808.2 14
277.0986 8558.5 12
278.0926 2534.1 3
279.1003 7209.9 10
281.1084 10567.2 15
282.0884 691.3 1
283.1242 33841.3 49
284.0832 2370.7 3
285.14 1119 1
287.0825 2613 3
289.0983 7002.9 10
295.0872 936.9 1
296.1555 2745 4
298.099 4593.1 6
298.1352 7107.4 10
301.0985 7017.8 10
312.1509 6701.7 9
315.1139 3848.9 5
318.1248 2036.1 2
320.1396 1035.2 1
338.1501 11827.1 17
340.1454 28085.5 41
344.1414 3086.3 4
358.1564 522944.5 765
//
