ACCESSION: MSBNK-Eawag-EQ366705
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-4890000000-a3285b7b0c6fedababb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.59
53.0387 C4H5+ 1 53.0386 1.95
54.034 C3H4N+ 1 54.0338 2.67
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 0.97
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 2 65.0386 0.05
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 2 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -1.33
68.0495 C4H6N+ 1 68.0495 0.8
69.0448 C3H5N2+ 1 69.0447 0.8
70.0652 C4H8N+ 1 70.0651 0.63
71.0729 C4H9N+ 1 71.073 -0.29
72.0808 C4H10N+ 1 72.0808 0.34
80.0495 C5H6N+ 1 80.0495 0.43
82.0288 C4H4NO+ 1 82.0287 0.73
82.0652 C5H8N+ 1 82.0651 1.03
83.0492 C5H7O+ 2 83.0491 0.35
83.0605 C4H7N2+ 1 83.0604 1.03
84.0808 C5H10N+ 1 84.0808 0.88
85.0887 C5H11N+ 1 85.0886 0.93
86.0965 C5H12N+ 1 86.0964 0.51
89.0386 C7H5+ 2 89.0386 0.26
91.0547 C7H7+ 1 91.0542 4.87
92.0496 C6H6N+ 1 92.0495 1.79
93.0336 C6H5O+ 2 93.0335 1.71
96.0809 C6H10N+ 1 96.0808 1.29
97.0761 C5H9N2+ 1 97.076 0.88
98.0839 C5H10N2+ 1 98.0838 0.61
98.0966 C6H12N+ 1 98.0964 1.67
99.0918 C5H11N2+ 1 99.0917 0.86
103.0542 C8H7+ 2 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 0.33
107.0292 C7H4F+ 1 107.0292 0.42
109.0449 C7H6F+ 1 109.0448 1.06
110.0404 C6H5FN+ 1 110.0401 3.24
111.0917 C6H11N2+ 1 111.0917 0.59
112.0995 C6H12N2+ 1 112.0995 0.18
115.0417 C8H5N+ 1 115.0417 0.52
115.0543 C9H7+ 2 115.0542 0.46
116.0496 C8H6N+ 1 116.0495 0.81
117.0573 C8H7N+ 1 117.0573 -0.01
118.0652 C8H8N+ 1 118.0651 0.88
120.0446 C7H6NO+ 1 120.0444 1.75
121.045 C8H6F+ 1 121.0448 1.94
122.0402 C7H5FN+ 1 122.0401 1.03
124.0559 C7H7FN+ 1 124.0557 1.98
127.0542 C10H7+ 2 127.0542 -0.52
128.0495 C9H6N+ 1 128.0495 0.35
128.0621 C10H8+ 2 128.0621 0.69
129.0448 C8H5N2+ 1 129.0447 0.82
129.0575 C9H7N+ 1 129.0573 1.62
129.0699 C10H9+ 2 129.0699 0.49
130.0653 C9H8N+ 1 130.0651 1.65
131.0605 C8H7N2+ 1 131.0604 0.96
132.0683 C8H8N2+ 1 132.0682 0.76
132.0809 C9H10N+ 1 132.0808 0.87
133.0448 C9H6F+ 1 133.0448 -0.04
134.0401 C8H5FN+ 1 134.0401 0.42
134.0601 C8H8NO+ 1 134.06 0.67
135.048 C8H6FN+ 1 135.0479 0.75
136.0559 C8H7FN+ 1 136.0557 1.15
137.051 C7H6FN2+ 1 137.051 0.2
137.0637 C8H8FN+ 1 137.0635 1.39
140.0496 C10H6N+ 1 140.0495 1.17
141.0447 C9H5N2+ 1 141.0447 0.04
141.0576 C10H7N+ 1 141.0573 1.98
142.0653 C10H8N+ 1 142.0651 1.23
143.0606 C9H7N2+ 1 143.0604 1.65
143.0729 C10H9N+ 1 143.073 -0.21
144.0445 C9H6NO+ 1 144.0444 1.04
144.056 C8H6N3+ 1 144.0556 2.34
144.0809 C10H10N+ 1 144.0808 1
145.0649 C10H9O+ 2 145.0648 0.96
146.0404 C9H5FN+ 1 146.0401 2.37
146.0528 C10H7F+ 1 146.0526 1.16
146.0604 C9H8NO+ 1 146.06 2.26
147.048 C9H6FN+ 1 147.0479 0.89
147.0604 C10H8F+ 1 147.0605 -0.44
148.0558 C9H7FN+ 1 148.0557 0.85
149.0511 C8H6FN2+ 1 149.051 1.12
149.064 C9H8FN+ 1 149.0635 2.82
150.0354 C8H5FNO+ 1 150.035 2.81
150.059 C8H7FN2+ 1 150.0588 1.61
150.0715 C9H9FN+ 1 150.0714 0.71
151.0429 C8H6FNO+ 1 151.0428 0.77
151.0668 C8H8FN2+ 1 151.0666 1.57
152.0509 C8H7FNO+ 1 152.0506 1.92
152.0747 C8H9FN2+ 1 152.0744 2.12
154.0655 C11H8N+ 1 154.0651 2.36
155.0604 C10H7N2+ 1 155.0604 0.42
155.0729 C11H9N+ 1 155.073 -0.2
156.0683 C10H8N2+ 1 156.0682 0.58
156.081 C11H10N+ 1 156.0808 1.31
157.0522 C10H7NO+ 1 157.0522 -0.22
157.0762 C10H9N2+ 1 157.076 1.31
158.0403 C10H5FN+ 1 158.0401 1.81
158.06 C10H8NO+ 1 158.06 0
159.0482 C10H6FN+ 1 159.0479 1.96
159.0605 C11H8F+ 1 159.0605 0.28
160.0433 C9H5FN2+ 1 160.0431 0.95
160.0559 C10H7FN+ 1 160.0557 1.1
161.0512 C9H6FN2+ 1 161.051 1.66
161.0637 C10H8FN+ 1 161.0635 1.06
162.0351 C9H5FNO+ 1 162.035 0.87
162.0456 C8H5FN3+ 2 162.0462 -3.41
162.0593 C9H7FN2+ 1 162.0588 2.98
162.0714 C10H9FN+ 1 162.0714 0.53
163.043 C9H6FNO+ 1 163.0428 1.08
163.0667 C9H8FN2+ 1 163.0666 0.66
164.0507 C9H7FNO+ 1 164.0506 0.74
166.0656 C12H8N+ 2 166.0651 2.92
167.0604 C11H7N2+ 1 167.0604 0.21
167.0732 C12H9N+ 1 167.073 1.49
168.0683 C11H8N2+ 1 168.0682 0.78
168.0809 C12H10N+ 1 168.0808 0.8
169.0522 C11H7NO+ 1 169.0522 -0.15
169.0762 C11H9N2+ 1 169.076 1.1
170.0602 C11H8NO+ 1 170.06 0.88
170.084 C11H10N2+ 1 170.0838 1.06
170.0967 C12H12N+ 1 170.0964 1.32
171.0552 C10H7N2O+ 1 171.0553 -0.58
171.0919 C11H11N2+ 1 171.0917 1.32
172.0558 C11H7FN+ 1 172.0557 0.62
173.0517 C10H6FN2+ 1 173.051 4.38
173.0637 C11H8FN+ 1 173.0635 0.99
173.0711 C10H9N2O+ 1 173.0709 1.22
174.0351 C10H5FNO+ 1 174.035 0.53
174.0592 C10H7FN2+ 1 174.0588 2.37
174.0714 C11H9FN+ 1 174.0714 0.55
175.0435 C10H6FNO+ 1 175.0428 3.81
175.0668 C10H8FN2+ 1 175.0666 1.41
175.0789 C11H10FN+ 1 175.0792 -1.42
176.0508 C10H7FNO+ 1 176.0506 1.14
176.0746 C10H9FN2+ 1 176.0744 0.98
177.0463 C9H6FN2O+ 1 177.0459 2.73
177.0586 C10H8FNO+ 1 177.0584 1
177.0827 C10H10FN2+ 1 177.0823 2.3
178.0303 C9H5FNO2+ 1 178.0299 2.17
178.054 C9H7FN2O+ 1 178.0537 1.61
178.0663 C10H9FNO+ 1 178.0663 0.35
179.0382 C9H6FNO2+ 1 179.0377 2.64
179.0618 C9H8FN2O+ 1 179.0615 1.75
180.0457 C9H7FNO2+ 1 180.0455 0.87
180.0809 C13H10N+ 1 180.0808 0.63
181.0764 C12H9N2+ 2 181.076 1.96
182.0602 C12H8NO+ 1 182.06 0.88
182.0841 C12H10N2+ 1 182.0838 1.21
183.0557 C11H7N2O+ 2 183.0553 2.52
183.0681 C12H9NO+ 2 183.0679 1.28
183.0917 C12H11N2+ 1 183.0917 0.08
184.0634 C11H8N2O+ 2 184.0631 1.28
184.0755 C12H10NO+ 1 184.0757 -1.03
185.0513 C11H6FN2+ 1 185.051 1.98
185.0636 C12H8FN+ 1 185.0635 0.33
185.0713 C11H9N2O+ 2 185.0709 1.89
186.0591 C11H7FN2+ 1 186.0588 1.84
186.0714 C12H9FN+ 1 186.0714 0.25
187.0432 C11H6FNO+ 1 187.0428 2.07
187.0668 C11H8FN2+ 1 187.0666 1.11
187.0798 C12H10FN+ 1 187.0792 3.32
188.0143 C10H3FNO2+ 1 188.0142 0.41
188.0381 C10H5FN2O+ 1 188.038 0.15
188.0508 C11H7FNO+ 1 188.0506 1.23
188.0745 C11H9FN2+ 1 188.0744 0.65
188.087 C12H11FN+ 1 188.087 0.14
189.046 C10H6FN2O+ 1 189.0459 0.81
189.0824 C11H10FN2+ 1 189.0823 0.78
190.0414 C14H6O+ 2 190.0413 0.49
190.0538 C10H7FN2O+ 1 190.0537 0.62
190.0662 C11H9FNO+ 1 190.0663 -0.31
190.0905 C11H11FN2+ 1 190.0901 2.17
191.0617 C10H8FN2O+ 1 191.0615 0.96
191.0982 C11H12FN2+ 1 191.0979 1.61
192.0695 C10H9FN2O+ 1 192.0693 0.72
193.0764 C13H9N2+ 2 193.076 2
195.0562 C12H7N2O+ 2 195.0553 4.52
195.0919 C13H11N2+ 2 195.0917 1.36
196.0632 C12H8N2O+ 1 196.0631 0.39
196.0999 C13H12N2+ 2 196.0995 1.84
197.0711 C12H9N2O+ 2 197.0709 0.82
197.0943 C12H11N3+ 1 197.0947 -2.23
197.1076 C13H13N2+ 2 197.1073 1.45
198.0793 C12H10N2O+ 2 198.0788 2.45
198.0919 C13H12NO+ 2 198.0913 2.82
199.0666 C12H8FN2+ 1 199.0666 -0.17
199.0796 C13H10FN+ 1 199.0792 2.06
200.0505 C12H7FNO+ 1 200.0506 -0.69
200.0591 C8H9FN2O3+ 1 200.0592 -0.21
200.0747 C12H9FN2+ 1 200.0744 1.36
200.087 C13H11FN+ 1 200.087 0.18
201.0585 C12H8FNO+ 1 201.0584 0.48
201.0652 C11H9N2O2+ 1 201.0659 -3.05
201.0825 C12H10FN2+ 1 201.0823 1.08
202.03 C11H5FNO2+ 1 202.0299 0.78
202.0541 C11H7FN2O+ 1 202.0537 2.12
202.0665 C12H9FNO+ 1 202.0663 1.1
202.09 C12H11FN2+ 1 202.0901 -0.14
203.0617 C11H8FN2O+ 1 203.0615 1
204.0696 C11H9FN2O+ 1 204.0693 1.31
205.0774 C11H10FN2O+ 1 205.0772 1.28
206.0841 C14H10N2+ 2 206.0838 1.07
207.0917 C14H11N2+ 1 207.0917 0.27
208.087 C13H10N3+ 2 208.0869 0.56
209.0713 C13H9N2O+ 2 209.0709 1.92
209.1073 C14H13N2+ 1 209.1073 -0.02
210.0426 C12H6N2O2+ 2 210.0424 0.96
210.0788 C13H10N2O+ 1 210.0788 0.41
210.1026 C13H12N3+ 1 210.1026 0.08
210.1149 C14H14N2+ 1 210.1151 -1.38
211.0671 C13H8FN2+ 1 211.0666 2.21
211.087 C13H11N2O+ 2 211.0866 2.09
212.0825 C9H11FN3O2+ 3 212.083 -2.32
213.0593 C13H8FNO+ 1 213.0584 4.21
213.0823 C13H10FN2+ 1 213.0823 0.27
214.0666 C13H9FNO+ 1 214.0663 1.31
214.09 C13H11FN2+ 1 214.0901 -0.13
215.0253 C11H4FN2O2+ 1 215.0251 0.97
215.0617 C12H8FN2O+ 1 215.0615 1.08
215.0981 C13H12FN2+ 1 215.0979 0.87
216.0333 C11H5FN2O2+ 1 216.033 1.63
216.0697 C12H9FN2O+ 1 216.0693 1.52
216.0821 C13H11FNO+ 1 216.0819 0.7
216.0929 C12H11FN3+ 2 216.0932 -1.07
217.0411 C11H6FN2O2+ 1 217.0408 1.23
217.0774 C12H10FN2O+ 1 217.0772 1.25
217.0899 C13H12FNO+ 1 217.0897 0.81
217.1136 C13H14FN2+ 1 217.1136 0.08
218.049 C11H7FN2O2+ 1 218.0486 1.89
218.0851 C12H11FN2O+ 1 218.085 0.31
218.097 C13H13FNO+ 2 218.0976 -2.52
219.0929 C12H12FN2O+ 1 219.0928 0.24
220.0405 C11H7FNO3+ 1 220.0404 0.15
221.0486 C11H8FNO3+ 1 221.0483 1.25
221.0721 C11H10FN2O2+ 1 221.0721 0.26
222.1026 C14H12N3+ 2 222.1026 0.25
223.0865 C14H11N2O+ 1 223.0866 -0.36
223.1228 C15H15N2+ 1 223.123 -0.96
224.0583 C10H9FN2O3+ 2 224.0592 -3.8
224.0948 C14H12N2O+ 2 224.0944 1.59
225.0661 C13H9N2O2+ 2 225.0659 1.05
225.0818 C14H10FN2+ 1 225.0823 -1.92
225.1022 C14H13N2O+ 1 225.1022 0.05
227.0619 C13H8FN2O+ 1 227.0615 1.6
227.0981 C14H12FN2+ 1 227.0979 0.96
228.0692 C16H8N2+ 2 228.0682 4.47
228.0812 C14H11FNO+ 2 228.0819 -3.02
229.0412 C12H6FN2O2+ 1 229.0408 1.69
229.0775 C13H10FN2O+ 1 229.0772 1.32
230.0493 C12H7FN2O2+ 1 230.0486 3.14
230.0726 C17H10O+ 3 230.0726 0.02
230.0852 C13H11FN2O+ 1 230.085 0.99
231.0567 C12H8FN2O2+ 1 231.0564 1.38
231.093 C13H12FN2O+ 1 231.0928 0.83
232.0884 C17H12O+ 3 232.0883 0.53
233.0361 C11H6FN2O3+ 1 233.0357 1.56
233.0468 C15H7NO2+ 1 233.0471 -1.63
234.0442 C11H7FN2O3+ 1 234.0435 3.07
235.0519 C11H8FN2O3+ 1 235.0513 2.31
235.0642 C12H10FNO3+ 1 235.0639 0.97
236.0597 C11H9FN2O3+ 1 236.0592 2.24
236.082 C14H10N3O+ 2 236.0818 0.6
236.1187 C15H14N3+ 3 236.1182 2.06
237.1024 C15H13N2O+ 2 237.1022 0.47
237.1262 C15H15N3+ 3 237.126 0.72
238.0613 C13H8N3O2+ 2 238.0611 0.62
238.0979 C14H12N3O+ 3 238.0975 1.6
238.1341 C15H16N3+ 3 238.1339 0.87
239.0818 C14H11N2O2+ 2 239.0815 1.15
241.0771 C14H10FN2O+ 2 241.0772 -0.16
243.0567 C13H8FN2O2+ 1 243.0564 1.31
243.0924 C14H12FN2O+ 2 243.0928 -1.68
244.1006 C14H13FN2O+ 2 244.1006 -0.01
245.1087 C14H14FN2O+ 1 245.1085 1.07
247.0514 C12H8FN2O3+ 2 247.0513 0.01
252.0764 C14H10N3O2+ 1 252.0768 -1.2
252.1135 C15H14N3O+ 3 252.1131 1.31
255.0569 C14H8FN2O2+ 1 255.0564 1.68
256.0516 C13H7FN3O2+ 3 256.0517 -0.32
257.1083 C15H14FN2O+ 2 257.1085 -0.61
258.0676 C18H10O2+ 3 258.0675 0.38
258.1042 C19H14O+ 3 258.1039 1.29
259.0879 C14H12FN2O2+ 2 259.0877 0.53
259.124 C15H16FN2O+ 2 259.1241 -0.34
260.1197 C19H16O+ 3 260.1196 0.63
261.0671 C13H10FN2O3+ 2 261.067 0.36
264.1134 C16H14N3O+ 3 264.1131 1.07
265.1203 C16H15N3O+ 1 265.121 -2.43
266.0929 C15H12N3O2+ 3 266.0924 1.94
270.0669 C14H9FN3O2+ 3 270.0673 -1.71
270.1037 C15H13FN3O+ 3 270.1037 0.09
271.0754 C19H11O2+ 3 271.0754 0.13
272.0831 C19H12O2+ 4 272.0832 -0.15
281.1154 C16H15N3O2+ 1 281.1159 -1.74
284.1193 C16H15FN3O+ 3 284.1194 -0.13
285.0911 C15H12FN3O2+ 3 285.0908 0.96
285.1273 C16H16FN3O+ 3 285.1272 0.48
286.0989 C15H13FN3O2+ 3 286.0986 0.8
289.0853 C14H12FN3O3+ 3 289.0857 -1.39
300.1145 C16H15FN3O2+ 3 300.1143 0.7
312.1332 C17H18N3O3+ 1 312.1343 -3.45
342.1614 C19H21FN3O2+ 1 342.1612 0.55
360.1717 C19H23FN3O3+ 1 360.1718 -0.16
PK$NUM_PEAK: 306
PK$PEAK: m/z int. rel.int.
53.0022 503706 19
53.0387 72843 2
54.034 66501.4 2
55.0179 181111.8 7
55.0543 234327.5 9
56.0495 5890725 230
57.0573 2323368.8 90
58.0652 3131610.5 122
65.0386 372971.9 14
67.0417 81832.1 3
67.0542 87176.6 3
67.9892 79036.3 3
68.0495 851172.6 33
69.0448 88123.2 3
70.0652 16830784 657
71.0729 380894.4 14
72.0808 11949990 466
80.0495 84525.8 3
82.0288 292632.2 11
82.0652 438493.4 17
83.0492 297869.5 11
83.0605 295822.8 11
84.0808 13110137 511
85.0887 477875 18
86.0965 2764493 107
89.0386 386511.8 15
91.0547 38787.1 1
92.0496 58996.2 2
93.0336 66204.1 2
96.0809 274501.1 10
97.0761 479237 18
98.0839 102222.5 3
98.0966 284144.9 11
99.0918 206885.7 8
103.0542 184439.6 7
104.0495 210847.2 8
107.0292 66986.2 2
109.0449 1197751.6 46
110.0404 54607.3 2
111.0917 180701.8 7
112.0995 198719.8 7
115.0417 42651.1 1
115.0543 582744.3 22
116.0496 1448611.9 56
117.0573 430674.7 16
118.0652 65167.9 2
120.0446 69199.1 2
121.045 83123.3 3
122.0402 298177.8 11
124.0559 268715.8 10
127.0542 82391.1 3
128.0495 526663.1 20
128.0621 817438.8 31
129.0448 68997 2
129.0575 250881 9
129.0699 521382.3 20
130.0653 739014.1 28
131.0605 579752 22
132.0683 201859.3 7
132.0809 68459.4 2
133.0448 507707.3 19
134.0401 701522.3 27
134.0601 1165567.8 45
135.048 4463823 174
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//
