ACCESSION: MSBNK-Eawag-EQ366706
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 90; 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 3667
CH$NAME: Enrofloxacin
CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22FN3O3
CH$EXACT_MASS: 359.16452
CH$SMILES: CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
CH$LINK: CAS
93106-60-6
CH$LINK: CHEBI
35720
CH$LINK: PUBCHEM
CID:71188
CH$LINK: INCHIKEY
SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
64326
CH$LINK: COMPTOX
DTXSID1045619
AC$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 90 (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 360.1712
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$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: splash10-0uki-2940000000-22b987c1b1a6c35f6cfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.38
54.0339 C3H4N+ 1 54.0338 1.56
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.97
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.76
65.0387 C5H5+ 2 65.0386 1.13
67.0417 C4H5N+ 1 67.0417 0.89
67.0542 C5H7+ 2 67.0542 -0.25
67.9893 C3O2+ 1 67.9893 0.28
68.0495 C4H6N+ 1 68.0495 0.95
69.0447 C3H5N2+ 1 69.0447 -0.5
70.0652 C4H8N+ 1 70.0651 0.63
71.073 C4H9N+ 1 71.073 0.83
72.0808 C4H10N+ 1 72.0808 0.48
75.0228 C6H3+ 2 75.0229 -1.15
78.034 C5H4N+ 1 78.0338 2.11
80.0495 C5H6N+ 1 80.0495 0.8
81.0134 C5H2F+ 1 81.0135 -0.92
82.0288 C4H4NO+ 1 82.0287 0.97
82.0525 C4H6N2+ 1 82.0525 -0.36
82.0652 C5H8N+ 1 82.0651 0.54
83.0291 C5H4F+ 1 83.0292 -0.3
83.0491 C5H7O+ 2 83.0491 -0.5
83.0604 C4H7N2+ 1 83.0604 0.67
84.0808 C5H10N+ 1 84.0808 0.88
85.0888 C5H11N+ 1 85.0886 1.87
86.0965 C5H12N+ 1 86.0964 0.28
89.0386 C7H5+ 2 89.0386 0.6
91.0544 C7H7+ 2 91.0542 1.46
92.0495 C6H6N+ 1 92.0495 -0.17
95.0294 C6H4F+ 1 95.0292 2.16
95.0492 C6H7O+ 2 95.0491 0.3
96.0444 C5H6NO+ 1 96.0444 0.1
96.081 C6H10N+ 1 96.0808 2.75
97.0448 C6H6F+ 1 97.0448 0.26
97.0761 C5H9N2+ 1 97.076 1.19
98.0839 C5H10N2+ 1 98.0838 0.92
98.0965 C6H12N+ 1 98.0964 1.06
99.0917 C5H11N2+ 1 99.0917 0.66
102.0466 C8H6+ 2 102.0464 1.65
103.0543 C8H7+ 2 103.0542 1.1
104.0496 C7H6N+ 1 104.0495 1.68
105.0448 C6H5N2+ 1 105.0447 0.34
105.0576 C7H7N+ 1 105.0573 2.94
107.0292 C7H4F+ 1 107.0292 -0.04
108.0244 C6H3FN+ 1 108.0244 -0.03
108.037 C7H5F+ 1 108.037 0.56
109.0449 C7H6F+ 1 109.0448 0.87
110.04 C6H5FN+ 1 110.0401 -0.22
111.0915 C6H11N2+ 1 111.0917 -1.21
114.034 C8H4N+ 1 114.0338 1.35
115.0417 C8H5N+ 1 115.0417 0.26
115.0544 C9H7+ 2 115.0542 1.33
116.0495 C8H6N+ 1 116.0495 0.47
117.0574 C8H7N+ 1 117.0573 0.59
118.0652 C8H8N+ 1 118.0651 0.38
120.0371 C8H5F+ 1 120.037 0.83
121.0324 C7H4FN+ 1 121.0322 1.17
121.0451 C8H6F+ 1 121.0448 2.11
122.0401 C7H5FN+ 1 122.0401 0.46
123.0354 C6H4FN2+ 1 123.0353 0.79
123.0481 C7H6FN+ 1 123.0479 1.88
124.0559 C7H7FN+ 1 124.0557 1.42
126.0343 C9H4N+ 1 126.0338 3.92
127.0543 C10H7+ 2 127.0542 0.58
128.0496 C9H6N+ 1 128.0495 0.97
128.0621 C10H8+ 2 128.0621 0.61
129.0448 C8H5N2+ 1 129.0447 0.27
129.0574 C9H7N+ 1 129.0573 0.38
129.0701 C10H9+ 2 129.0699 1.34
130.0653 C9H8N+ 1 130.0651 1.11
131.0606 C8H7N2+ 1 131.0604 1.8
132.0244 C8H3FN+ 1 132.0244 -0.03
132.0446 C8H6NO+ 1 132.0444 1.82
132.0684 C8H8N2+ 1 132.0682 1.67
132.0809 C9H10N+ 1 132.0808 1.09
133.0322 C8H4FN+ 1 133.0322 -0.59
133.0449 C9H6F+ 1 133.0448 0.72
133.0522 C8H7NO+ 1 133.0522 -0.34
134.0402 C8H5FN+ 1 134.0401 0.72
134.0601 C8H8NO+ 1 134.06 0.74
135.048 C8H6FN+ 1 135.0479 0.68
136.0196 C7H3FNO+ 1 136.0193 2
136.0559 C8H7FN+ 1 136.0557 1.15
137.0267 C7H4FNO+ 1 137.0271 -3.02
137.0512 C7H6FN2+ 1 137.051 1.66
137.0637 C8H8FN+ 1 137.0635 1.39
138.0352 C7H5FNO+ 1 138.035 1.68
139.0545 C11H7+ 2 139.0542 2.25
140.0495 C10H6N+ 1 140.0495 0.32
141.0449 C9H5N2+ 1 141.0447 1.24
141.0574 C10H7N+ 1 141.0573 0.92
142.0288 C9H4NO+ 1 142.0287 0.7
142.0529 C9H6N2+ 1 142.0525 2.54
142.0653 C10H8N+ 1 142.0651 1.02
143.0605 C9H7N2+ 1 143.0604 0.67
143.0734 C10H9N+ 2 143.073 3.28
144.0445 C9H6NO+ 1 144.0444 0.62
144.0558 C8H6N3+ 1 144.0556 1.43
144.0808 C10H10N+ 1 144.0808 0.24
145.0449 C10H6F+ 1 145.0448 0.38
145.0649 C10H9O+ 2 145.0648 0.96
146.0402 C9H5FN+ 1 146.0401 0.86
146.0527 C10H7F+ 1 146.0526 0.75
146.06 C9H8NO+ 1 146.06 -0.34
147.0356 C8H4FN2+ 1 147.0353 1.89
147.048 C9H6FN+ 1 147.0479 0.69
147.0605 C10H8F+ 1 147.0605 0.51
148.0436 C8H5FN2+ 1 148.0431 2.85
148.0558 C9H7FN+ 1 148.0557 0.85
149.0512 C8H6FN2+ 1 149.051 1.59
149.0637 C9H8FN+ 1 149.0635 1.48
150.0349 C8H5FNO+ 1 150.035 -0.66
150.0589 C8H7FN2+ 1 150.0588 1.01
150.0712 C9H9FN+ 1 150.0714 -0.83
151.0428 C8H6FNO+ 1 151.0428 0.11
151.067 C8H8FN2+ 1 151.0666 2.56
152.0507 C8H7FNO+ 1 152.0506 0.6
152.0621 C12H8+ 2 152.0621 0.52
153.0452 C10H5N2+ 2 153.0447 2.98
153.0573 C11H7N+ 1 153.0573 0.13
154.0653 C11H8N+ 1 154.0651 1.46
155.0605 C10H7N2+ 1 155.0604 0.81
155.073 C11H9N+ 1 155.073 0.51
156.0444 C10H6NO+ 1 156.0444 0.32
156.0683 C10H8N2+ 1 156.0682 0.77
156.0811 C11H10N+ 1 156.0808 1.82
157.0524 C10H7NO+ 1 157.0522 1.3
157.0763 C10H9N2+ 1 157.076 1.69
158.0403 C10H5FN+ 1 158.0401 1.62
158.0602 C10H8NO+ 1 158.06 1.26
159.0356 C9H4FN2+ 1 159.0353 1.68
159.0481 C10H6FN+ 1 159.0479 1.26
159.0552 C9H7N2O+ 1 159.0553 -0.44
159.0609 C11H8F+ 1 159.0605 2.99
160.0437 C9H5FN2+ 1 160.0431 3.7
160.0558 C10H7FN+ 1 160.0557 0.73
161.0273 C9H4FNO+ 1 161.0271 1.22
161.0513 C9H6FN2+ 1 161.051 2.28
161.0635 C10H8FN+ 1 161.0635 -0.24
162.0351 C9H5FNO+ 1 162.035 1.12
162.0458 C8H5FN3+ 2 162.0462 -2.73
162.0589 C9H7FN2+ 1 162.0588 1
162.0714 C10H9FN+ 1 162.0714 0.53
163.0429 C9H6FNO+ 1 163.0428 0.71
163.0555 C10H8FO+ 1 163.0554 1.05
163.0667 C9H8FN2+ 1 163.0666 0.78
164.0507 C9H7FNO+ 1 164.0506 0.56
166.0526 C11H6N2+ 1 166.0525 0.54
166.0656 C12H8N+ 2 166.0651 2.62
167.0604 C11H7N2+ 1 167.0604 0.39
167.0727 C12H9N+ 1 167.073 -1.38
168.0684 C11H8N2+ 1 168.0682 0.89
168.0809 C12H10N+ 1 168.0808 0.62
169.0396 C10H5N2O+ 1 169.0396 -0.47
169.0521 C11H7NO+ 1 169.0522 -0.5
169.0762 C11H9N2+ 1 169.076 1.04
170.0348 C9H4N3O+ 1 170.0349 -0.69
170.0479 C10H6N2O+ 2 170.0475 2.27
170.0601 C11H8NO+ 1 170.06 0.17
170.0841 C11H10N2+ 1 170.0838 1.59
170.0964 C12H12N+ 1 170.0964 0.02
171.0552 C10H7N2O+ 1 171.0553 -0.76
171.0919 C11H11N2+ 1 171.0917 1.08
172.0558 C11H7FN+ 1 172.0557 0.79
173.0514 C10H6FN2+ 1 173.051 2.41
173.0636 C11H8FN+ 1 173.0635 0.64
173.0709 C10H9N2O+ 1 173.0709 -0.05
174.0352 C10H5FNO+ 1 174.035 1.22
174.0592 C10H7FN2+ 1 174.0588 2.37
174.0714 C11H9FN+ 1 174.0714 0.32
175.0431 C10H6FNO+ 1 175.0428 1.98
175.0668 C10H8FN2+ 1 175.0666 1.41
176.0508 C10H7FNO+ 1 176.0506 1.32
176.0746 C10H9FN2+ 1 176.0744 0.98
177.0464 C9H6FN2O+ 1 177.0459 3.23
177.0585 C10H8FNO+ 1 177.0584 0.38
177.0823 C10H10FN2+ 1 177.0823 0.32
178.0301 C9H5FNO2+ 1 178.0299 1.16
178.0538 C9H7FN2O+ 1 178.0537 0.49
178.0663 C10H9FNO+ 1 178.0663 0.4
179.0378 C9H6FNO2+ 1 179.0377 0.29
179.0607 C9H8FN2O+ 2 179.0615 -4.51
180.0457 C9H7FNO2+ 1 180.0455 0.7
180.0811 C13H10N+ 2 180.0808 1.58
181.0762 C12H9N2+ 1 181.076 0.91
182.0603 C12H8NO+ 2 182.06 1.59
182.0841 C12H10N2+ 1 182.0838 1.26
183.0557 C11H7N2O+ 2 183.0553 2.52
183.0681 C12H9NO+ 2 183.0679 1.28
183.0921 C12H11N2+ 2 183.0917 2.16
184.0557 C12H7FN+ 1 184.0557 -0.13
184.0633 C11H8N2O+ 1 184.0631 0.9
184.0761 C12H10NO+ 2 184.0757 2.39
185.0514 C11H6FN2+ 1 185.051 2.63
185.0636 C12H8FN+ 1 185.0635 0.49
185.0712 C11H9N2O+ 2 185.0709 1.25
186.059 C11H7FN2+ 1 186.0588 1.36
186.0714 C12H9FN+ 1 186.0714 0.52
187.0307 C10H4FN2O+ 1 187.0302 2.53
187.043 C11H6FNO+ 1 187.0428 0.89
187.0668 C11H8FN2+ 1 187.0666 1.11
187.0798 C12H10FN+ 1 187.0792 3.37
188.0144 C10H3FNO2+ 1 188.0142 0.89
188.0247 C9H3FN3O+ 2 188.0255 -3.97
188.0382 C10H5FN2O+ 1 188.038 0.94
188.051 C11H7FNO+ 1 188.0506 2.08
188.0747 C11H9FN2+ 1 188.0744 1.23
188.0873 C12H11FN+ 1 188.087 1.31
189.0461 C10H6FN2O+ 1 189.0459 0.97
189.0824 C11H10FN2+ 1 189.0823 0.94
190.0413 C14H6O+ 2 190.0413 0.13
190.0539 C10H7FN2O+ 1 190.0537 1.09
190.0665 C11H9FNO+ 1 190.0663 1.06
190.09 C11H11FN2+ 1 190.0901 -0.41
191.0616 C10H8FN2O+ 1 191.0615 0.38
193.0762 C13H9N2+ 1 193.076 0.91
194.0612 C10H9FNO2+ 1 194.0612 -0.07
195.0193 C11H3N2O2+ 2 195.0189 1.88
195.0552 C12H7N2O+ 1 195.0553 -0.51
195.0918 C13H11N2+ 1 195.0917 0.49
196.0636 C12H8N2O+ 2 196.0631 2.27
196.0996 C13H12N2+ 1 196.0995 0.51
197.0709 C12H9N2O+ 1 197.0709 -0.05
197.0944 C12H11N3+ 1 197.0947 -1.62
197.1072 C13H13N2+ 1 197.1073 -0.68
198.0793 C12H10N2O+ 2 198.0788 2.45
199.0668 C12H8FN2+ 1 199.0666 1.09
199.0785 C13H10FN+ 1 199.0792 -3.31
200.0508 C12H7FNO+ 1 200.0506 0.76
200.0594 C8H9FN2O3+ 1 200.0592 1.34
200.0747 C12H9FN2+ 1 200.0744 1.51
200.0873 C13H11FN+ 1 200.087 1.33
201.0587 C12H8FNO+ 1 201.0584 1.18
201.0825 C12H10FN2+ 1 201.0823 1.23
202.0301 C11H5FNO2+ 1 202.0299 1.17
202.0541 C11H7FN2O+ 1 202.0537 1.82
202.0665 C12H9FNO+ 1 202.0663 0.9
202.0901 C12H11FN2+ 1 202.0901 0.11
203.0617 C11H8FN2O+ 1 203.0615 1
204.0696 C11H9FN2O+ 1 204.0693 1.31
205.0775 C11H10FN2O+ 1 205.0772 1.43
206.0246 C10H5FNO3+ 2 206.0248 -0.77
206.0839 C14H10N2+ 1 206.0838 0.1
207.0926 C14H11N2+ 2 207.0917 4.27
208.087 C13H10N3+ 1 208.0869 0.17
209.0711 C13H9N2O+ 2 209.0709 0.82
209.1072 C14H13N2+ 1 209.1073 -0.45
210.0424 C12H6N2O2+ 1 210.0424 0.05
211.0508 C9H8FN2O3+ 2 211.0513 -2.35
211.0668 C13H8FN2+ 1 211.0666 0.93
213.0585 C13H8FNO+ 1 213.0584 0.27
213.0822 C13H10FN2+ 1 213.0823 -0.15
214.0669 C13H9FNO+ 1 214.0663 3
215.0254 C11H4FN2O2+ 1 215.0251 1.15
215.0617 C12H8FN2O+ 1 215.0615 0.94
216.0333 C11H5FN2O2+ 1 216.033 1.36
216.0695 C12H9FN2O+ 1 216.0693 0.96
216.0821 C13H11FNO+ 1 216.0819 0.84
216.0922 C12H11FN3+ 1 216.0932 -4.45
217.0411 C11H6FN2O2+ 1 217.0408 1.28
217.0774 C12H10FN2O+ 1 217.0772 1.25
218.0855 C12H11FN2O+ 1 218.085 2.1
220.0405 C11H7FNO3+ 1 220.0404 0.15
221.0486 C11H8FNO3+ 1 221.0483 1.34
221.0715 C11H10FN2O2+ 2 221.0721 -2.63
222.1026 C14H12N3+ 2 222.1026 0.25
223.0864 C14H11N2O+ 1 223.0866 -0.76
224.0584 C10H9FN2O3+ 2 224.0592 -3.62
225.0665 C10H10FN2O3+ 2 225.067 -2.34
225.0826 C14H10FN2+ 1 225.0823 1.41
225.1025 C14H13N2O+ 2 225.1022 1.07
227.0616 C13H8FN2O+ 1 227.0615 0.58
227.0983 C14H12FN2+ 1 227.0979 1.7
228.0691 C16H8N2+ 2 228.0682 3.77
229.0409 C12H6FN2O2+ 1 229.0408 0.34
229.0775 C13H10FN2O+ 1 229.0772 1.36
230.0726 C17H10O+ 2 230.0726 -0.07
230.0851 C13H11FN2O+ 1 230.085 0.68
231.0563 C12H8FN2O2+ 2 231.0564 -0.44
231.0928 C13H12FN2O+ 1 231.0928 0.1
233.0361 C11H6FN2O3+ 1 233.0357 1.56
233.0473 C15H7NO2+ 2 233.0471 0.69
234.0438 C11H7FN2O3+ 1 234.0435 1.02
235.0517 C11H8FN2O3+ 1 235.0513 1.46
235.0635 C12H10FNO3+ 2 235.0639 -1.8
236.082 C14H10N3O+ 3 236.0818 0.85
236.1176 C15H14N3+ 1 236.1182 -2.47
237.1028 C15H13N2O+ 2 237.1022 2.41
238.0611 C13H8N3O2+ 2 238.0611 -0.1
241.0773 C14H10FN2O+ 1 241.0772 0.72
242.0848 C14H11FN2O+ 2 242.085 -0.63
243.0567 C13H8FN2O2+ 1 243.0564 1.06
243.0925 C14H12FN2O+ 2 243.0928 -1.35
245.1087 C14H14FN2O+ 1 245.1085 0.99
247.0512 C12H8FN2O3+ 2 247.0513 -0.43
255.0568 C14H8FN2O2+ 1 255.0564 1.32
256.0517 C13H7FN3O2+ 3 256.0517 0.03
258.0677 C18H10O2+ 3 258.0675 0.5
261.0671 C13H10FN2O3+ 2 261.067 0.24
270.0672 C14H9FN3O2+ 3 270.0673 -0.56
270.1034 C15H13FN3O+ 2 270.1037 -1.28
271.0754 C19H11O2+ 3 271.0754 0.13
284.1195 C16H15FN3O+ 3 284.1194 0.43
285.0905 C15H12FN3O2+ 2 285.0908 -1.07
286.099 C15H13FN3O2+ 2 286.0986 1.22
289.0857 C14H12FN3O3+ 3 289.0857 0.07
300.1143 C16H15FN3O2+ 3 300.1143 0.06
PK$NUM_PEAK: 315
PK$PEAK: m/z int. rel.int.
50.015 43219.8 2
53.0022 1212434.2 61
53.0386 171432.3 8
54.0339 65068.3 3
55.0178 192305.7 9
55.0543 185525.6 9
56.0495 6238194.5 314
57.0573 1598884.6 80
58.0652 2711094.5 136
65.0387 373999.6 18
67.0417 55957 2
67.0542 163688 8
67.9893 77054.3 3
68.0495 1074788 54
69.0447 90047.5 4
70.0652 12562779 634
71.073 164422.9 8
72.0808 6201969 313
75.0228 63056.6 3
78.034 56069.9 2
80.0495 165082.6 8
81.0134 54071.6 2
82.0288 62575 3
82.0525 45492 2
82.0652 481874 24
83.0291 360319.7 18
83.0491 190549.5 9
83.0604 457486.9 23
84.0808 6729771.5 339
85.0888 42243.3 2
86.0965 1463343 73
89.0386 1747972.2 88
91.0544 54427.6 2
92.0495 157035.9 7
95.0294 54364.5 2
95.0492 81332.8 4
96.0444 198932.3 10
96.081 127346.5 6
97.0448 58352 2
97.0761 389387.4 19
98.0839 269823.7 13
98.0965 159313.8 8
99.0917 76244.9 3
102.0466 146350.4 7
103.0543 513330.7 25
104.0496 325707.8 16
105.0448 67701.6 3
105.0576 43631.4 2
107.0292 568881.1 28
108.0244 179857.4 9
108.037 257189.4 12
109.0449 2581784 130
110.04 167124.7 8
111.0915 69879.2 3
114.034 243022.6 12
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//
