ACCESSION: MSBNK-Eawag-EQ366704
RECORD_TITLE: Enrofloxacin; 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 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 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 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: splash10-0ula-2290000000-89a0cbe2960439c00dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
56.0495 C3H6N+ 1 56.0495 0.61
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 2 65.0386 0.51
67.0418 C4H5N+ 1 67.0417 2.97
67.0543 C5H7+ 2 67.0542 1.24
67.9893 C3O2+ 1 67.9893 0.14
68.0495 C4H6N+ 1 68.0495 0.65
70.0652 C4H8N+ 1 70.0651 0.49
71.073 C4H9N+ 1 71.073 0.41
72.0808 C4H10N+ 1 72.0808 0.34
80.0495 C5H6N+ 1 80.0495 0.05
82.0289 C4H4NO+ 1 82.0287 1.58
82.0651 C5H8N+ 1 82.0651 -0.07
83.0493 C5H7O+ 2 83.0491 1.43
83.0603 C4H7N2+ 1 83.0604 -0.78
84.0808 C5H10N+ 1 84.0808 0.88
85.0886 C5H11N+ 1 85.0886 0.34
86.0965 C5H12N+ 1 86.0964 0.4
96.0808 C6H10N+ 1 96.0808 0.25
97.0761 C5H9N2+ 1 97.076 0.98
98.0839 C5H10N2+ 1 98.0838 0.92
98.0966 C6H12N+ 1 98.0964 1.37
99.0918 C5H11N2+ 1 99.0917 0.96
99.1043 C6H13N+ 1 99.1043 0.7
103.0546 C8H7+ 1 103.0542 3.53
109.0448 C7H6F+ 1 109.0448 0.14
111.0917 C6H11N2+ 1 111.0917 0.23
112.0997 C6H12N2+ 1 112.0995 1.7
113.1074 C6H13N2+ 1 113.1073 0.49
115.0542 C9H7+ 2 115.0542 -0.58
116.0495 C8H6N+ 1 116.0495 0.55
117.0574 C8H7N+ 1 117.0573 1.11
118.065 C8H8N+ 1 118.0651 -0.98
120.0449 C7H6NO+ 1 120.0444 4.08
122.0401 C7H5FN+ 1 122.0401 0.13
124.0558 C7H7FN+ 1 124.0557 0.77
128.0496 C9H6N+ 1 128.0495 0.82
128.0622 C10H8+ 2 128.0621 0.85
129.0699 C10H9+ 2 129.0699 -0.05
130.0655 C9H8N+ 1 130.0651 2.65
131.0606 C8H7N2+ 1 131.0604 1.57
132.0681 C8H8N2+ 1 132.0682 -1.06
133.045 C9H6F+ 1 133.0448 1.24
134.0401 C8H5FN+ 1 134.0401 0.42
134.0601 C8H8NO+ 1 134.06 0.67
135.048 C8H6FN+ 1 135.0479 0.75
136.0558 C8H7FN+ 1 136.0557 1
137.0636 C8H8FN+ 1 137.0635 0.52
141.0576 C10H7N+ 1 141.0573 2.33
142.0655 C10H8N+ 1 142.0651 2.85
143.0606 C9H7N2+ 1 143.0604 1.85
144.0558 C8H6N3+ 1 144.0556 1.16
144.081 C10H10N+ 1 144.0808 1.83
146.0527 C10H7F+ 1 146.0526 0.21
147.0483 C9H6FN+ 1 147.0479 3
147.0606 C10H8F+ 1 147.0605 0.71
148.0559 C9H7FN+ 1 148.0557 1.26
149.0514 C8H6FN2+ 1 149.051 3.13
149.064 C9H8FN+ 1 149.0635 3.03
150.0585 C8H7FN2+ 1 150.0588 -1.59
150.0716 C9H9FN+ 1 150.0714 1.31
151.0423 C8H6FNO+ 2 151.0428 -3.33
151.0667 C8H8FN2+ 1 151.0666 0.84
152.0508 C8H7FNO+ 1 152.0506 1.33
152.0745 C8H9FN2+ 1 152.0744 0.28
154.066 C8H9FNO+ 1 154.0663 -1.87
155.0605 C10H7N2+ 1 155.0604 0.74
155.0732 C11H9N+ 1 155.073 1.61
156.0683 C10H8N2+ 1 156.0682 0.9
156.0809 C11H10N+ 1 156.0808 0.54
157.0763 C10H9N2+ 1 157.076 1.56
161.0511 C9H6FN2+ 1 161.051 1.16
161.0639 C10H8FN+ 1 161.0635 2.18
162.0354 C9H5FNO+ 1 162.035 2.66
162.0591 C9H7FN2+ 1 162.0588 2.23
162.0714 C10H9FN+ 1 162.0714 0.41
163.0428 C9H6FNO+ 1 163.0428 0.35
163.0667 C9H8FN2+ 1 163.0666 0.78
164.0508 C9H7FNO+ 1 164.0506 1.05
166.0658 C12H8N+ 2 166.0651 3.94
167.0732 C12H9N+ 1 167.073 1.73
168.0686 C11H8N2+ 2 168.0682 2.14
168.0808 C12H10N+ 1 168.0808 0.44
169.0763 C11H9N2+ 1 169.076 1.45
170.0604 C11H8NO+ 2 170.06 2
170.0839 C11H10N2+ 1 170.0838 0.35
170.0968 C12H12N+ 2 170.0964 2.02
171.0921 C11H11N2+ 2 171.0917 2.31
172.0557 C11H7FN+ 1 172.0557 0.27
173.0637 C11H8FN+ 1 173.0635 0.99
174.0592 C10H7FN2+ 1 174.0588 2.37
174.0715 C11H9FN+ 1 174.0714 0.95
175.0669 C10H8FN2+ 1 175.0666 1.87
175.0792 C11H10FN+ 1 175.0792 0.01
176.0509 C10H7FNO+ 1 176.0506 1.49
176.0746 C10H9FN2+ 1 176.0744 0.98
177.0587 C10H8FNO+ 1 177.0584 1.22
177.0825 C10H10FN2+ 1 177.0823 1.28
178.0302 C9H5FNO2+ 1 178.0299 1.56
178.054 C9H7FN2O+ 1 178.0537 1.56
178.0667 C10H9FNO+ 1 178.0663 2.14
179.0617 C9H8FN2O+ 1 179.0615 1.24
180.0455 C9H7FNO2+ 1 180.0455 -0.07
180.081 C13H10N+ 2 180.0808 1.47
181.076 C12H9N2+ 1 181.076 0.08
182.0598 C12H8NO+ 1 182.06 -1.59
182.0841 C12H10N2+ 2 182.0838 1.54
183.0555 C11H7N2O+ 1 183.0553 1.21
183.0678 C12H9NO+ 1 183.0679 -0.08
183.0919 C12H11N2+ 1 183.0917 1.07
184.0633 C11H8N2O+ 1 184.0631 1.06
184.0755 C12H10NO+ 1 184.0757 -0.76
185.051 C11H6FN2+ 1 185.051 0.47
185.0636 C12H8FN+ 1 185.0635 0.65
185.0713 C11H9N2O+ 2 185.0709 2
185.1078 C12H13N2+ 2 185.1073 2.68
186.0592 C11H7FN2+ 1 186.0588 2.16
186.0717 C12H9FN+ 1 186.0714 1.59
187.0429 C11H6FNO+ 1 187.0428 0.52
187.0668 C11H8FN2+ 1 187.0666 0.79
187.079 C12H10FN+ 1 187.0792 -0.69
188.0508 C11H7FNO+ 1 188.0506 1.18
188.0748 C11H9FN2+ 1 188.0744 1.98
188.0871 C12H11FN+ 1 188.087 0.4
189.046 C10H6FN2O+ 1 189.0459 0.65
189.0824 C11H10FN2+ 1 189.0823 0.62
190.054 C10H7FN2O+ 1 190.0537 1.57
190.0664 C11H9FNO+ 1 190.0663 0.48
190.09 C11H11FN2+ 1 190.0901 -0.57
191.0616 C10H8FN2O+ 1 191.0615 0.54
191.0978 C11H12FN2+ 1 191.0979 -0.38
192.0694 C10H9FN2O+ 1 192.0693 0.4
195.092 C13H11N2+ 2 195.0917 1.87
196.0639 C12H8N2O+ 2 196.0631 4.16
196.0996 C13H12N2+ 1 196.0995 0.51
197.0711 C12H9N2O+ 2 197.0709 0.97
197.1076 C13H13N2+ 2 197.1073 1.24
198.079 C12H10N2O+ 2 198.0788 1.14
198.0915 C13H12NO+ 2 198.0913 0.91
199.0667 C12H8FN2+ 1 199.0666 0.64
200.0506 C12H7FNO+ 1 200.0506 -0.24
200.0747 C12H9FN2+ 1 200.0744 1.16
200.0871 C13H11FN+ 1 200.087 0.63
201.0457 C11H6FN2O+ 2 201.0459 -0.73
201.0584 C12H8FNO+ 1 201.0584 -0.07
201.0658 C11H9N2O2+ 1 201.0659 -0.27
201.0826 C12H10FN2+ 1 201.0823 1.53
202.03 C11H5FNO2+ 1 202.0299 0.83
202.0542 C11H7FN2O+ 1 202.0537 2.31
202.0665 C12H9FNO+ 1 202.0663 1.24
202.0902 C12H11FN2+ 1 202.0901 0.46
203.0617 C11H8FN2O+ 1 203.0615 1
204.0696 C11H9FN2O+ 1 204.0693 1.46
205.0774 C11H10FN2O+ 1 205.0772 1.33
206.0841 C14H10N2+ 2 206.0838 1.26
206.1212 C12H15FN2+ 1 206.1214 -0.77
207.0921 C14H11N2+ 2 207.0917 1.81
208.0872 C13H10N3+ 2 208.0869 1.42
209.0712 C13H9N2O+ 2 209.0709 1.49
209.1076 C14H13N2+ 2 209.1073 1.12
210.0427 C12H6N2O2+ 2 210.0424 1.39
210.0793 C13H10N2O+ 2 210.0788 2.36
210.1034 C13H12N3+ 3 210.1026 4.08
210.1155 C14H14N2+ 2 210.1151 1.67
211.0511 C9H8FN2O3+ 2 211.0513 -1.31
211.087 C13H11N2O+ 2 211.0866 2.09
211.1231 C14H15N2+ 2 211.123 0.73
212.0825 C9H11FN3O2+ 3 212.083 -2.32
213.0831 C13H10FN2+ 1 213.0823 4.21
214.0663 C13H9FNO+ 1 214.0663 0.24
214.0909 C13H11FN2+ 1 214.0901 3.98
215.0251 C11H4FN2O2+ 1 215.0251 -0.2
215.0618 C12H8FN2O+ 1 215.0615 1.13
215.0981 C13H12FN2+ 1 215.0979 0.73
216.0331 C11H5FN2O2+ 1 216.033 0.62
216.0697 C12H9FN2O+ 1 216.0693 1.56
216.082 C13H11FNO+ 1 216.0819 0.42
217.0411 C11H6FN2O2+ 1 217.0408 1.23
217.0775 C12H10FN2O+ 1 217.0772 1.67
217.09 C13H12FNO+ 1 217.0897 1.37
217.1137 C13H14FN2+ 1 217.1136 0.58
218.0491 C11H7FN2O2+ 1 218.0486 2.08
218.0854 C12H11FN2O+ 1 218.085 1.91
218.0979 C13H13FNO+ 1 218.0976 1.7
219.093 C12H12FN2O+ 1 219.0928 0.6
221.0487 C11H8FNO3+ 1 221.0483 2.11
221.0723 C11H10FN2O2+ 1 221.0721 0.99
222.1025 C14H12N3+ 1 222.1026 -0.29
223.0864 C14H11N2O+ 1 223.0866 -0.89
223.1226 C15H15N2+ 1 223.123 -1.81
224.0582 C10H9FN2O3+ 2 224.0592 -4.52
224.0947 C14H12N2O+ 2 224.0944 1.45
225.0665 C10H10FN2O3+ 2 225.067 -2.3
225.1024 C14H13N2O+ 2 225.1022 0.8
227.0978 C14H12FN2+ 1 227.0979 -0.63
228.0675 C16H8N2+ 1 228.0682 -2.94
228.0824 C14H11FNO+ 1 228.0819 2.29
229.0413 C12H6FN2O2+ 1 229.0408 2.26
229.0774 C13H10FN2O+ 1 229.0772 1.23
230.0489 C12H7FN2O2+ 1 230.0486 1.19
230.0854 C13H11FN2O+ 1 230.085 1.86
231.0567 C12H8FN2O2+ 1 231.0564 1.12
231.0931 C13H12FN2O+ 1 231.0928 1.35
232.0887 C17H12O+ 3 232.0883 1.91
232.1011 C13H13FN2O+ 1 232.1006 1.97
233.1086 C13H14FN2O+ 1 233.1085 0.35
234.0439 C11H7FN2O3+ 1 234.0435 1.45
235.0519 C11H8FN2O3+ 1 235.0513 2.23
235.0636 C12H10FNO3+ 2 235.0639 -1.54
236.0582 C11H9FN2O3+ 2 236.0592 -4.07
236.0815 C14H10N3O+ 1 236.0818 -1.35
236.1184 C15H14N3+ 3 236.1182 0.83
237.1023 C15H13N2O+ 2 237.1022 0.3
237.1262 C15H15N3+ 2 237.126 0.6
238.0979 C14H12N3O+ 3 238.0975 1.69
238.1342 C15H16N3+ 3 238.1339 1.37
239.0819 C14H11N2O2+ 2 239.0815 1.53
239.1186 C15H15N2O+ 2 239.1179 2.89
239.1542 C16H19N2+ 2 239.1543 -0.19
240.1134 C14H14N3O+ 3 240.1131 1.09
242.0861 C14H11FN2O+ 1 242.085 4.62
243.0567 C13H8FN2O2+ 1 243.0564 1.27
243.0926 C14H12FN2O+ 2 243.0928 -0.81
244.0647 C13H9FN2O2+ 1 244.0643 1.81
245.1088 C14H14FN2O+ 1 245.1085 1.19
247.0517 C12H8FN2O3+ 1 247.0513 1.55
252.0772 C14H10N3O2+ 3 252.0768 1.77
252.1136 C15H14N3O+ 3 252.1131 1.67
253.1213 C15H15N3O+ 3 253.121 1.45
254.1296 C12H17FN3O2+ 3 254.1299 -1.3
255.057 C14H8FN2O2+ 1 255.0564 2.3
255.1366 C15H17N3O+ 2 255.1366 -0.21
257.1087 C15H14FN2O+ 1 257.1085 0.79
258.0675 C18H10O2+ 3 258.0675 0.03
258.1041 C19H14O+ 3 258.1039 0.71
259.0884 C14H12FN2O2+ 1 259.0877 2.42
259.1245 C15H16FN2O+ 1 259.1241 1.55
260.1199 C19H16O+ 3 260.1196 1.32
261.0672 C13H10FN2O3+ 1 261.067 0.93
264.1129 C16H14N3O+ 1 264.1131 -0.75
265.1207 C16H15N3O+ 1 265.121 -1.14
266.0928 C15H12N3O2+ 3 266.0924 1.38
266.129 C16H16N3O+ 3 266.1288 0.64
266.1654 C17H20N3+ 3 266.1652 0.96
268.1441 C16H18N3O+ 1 268.1444 -1.23
270.1042 C15H13FN3O+ 2 270.1037 1.75
271.0753 C19H11O2+ 4 271.0754 -0.1
271.0879 C15H12FN2O2+ 2 271.0877 0.62
272.0833 C19H12O2+ 3 272.0832 0.29
273.1274 C15H16FN3O+ 3 273.1272 0.62
273.1406 C16H18FN2O+ 1 273.1398 2.86
274.1348 C15H17FN3O+ 2 274.135 -0.75
275.1429 C18H17N3+ 3 275.1417 4.37
281.1159 C16H15N3O2+ 3 281.1159 0.11
284.1194 C16H15FN3O+ 3 284.1194 0.08
285.1274 C16H16FN3O+ 3 285.1272 0.7
286.0989 C15H13FN3O2+ 3 286.0986 0.9
287.102 C10H14FN5O4+ 3 287.1024 -1.58
288.1508 C16H19FN3O+ 3 288.1507 0.5
289.0995 C15H14FN2O3+ 1 289.0983 4.2
294.124 C17H16N3O2+ 3 294.1237 0.87
294.1603 C18H20N3O+ 2 294.1601 0.75
296.1751 C18H22N3O+ 1 296.1757 -2.09
299.1068 C18H16FO3+ 3 299.1078 -3.37
300.1146 C16H15FN3O2+ 3 300.1143 1.1
300.1503 C17H19FN3O+ 1 300.1507 -1.09
301.1222 C16H16FN3O2+ 3 301.1221 0.44
312.1339 C17H18N3O3+ 1 312.1343 -1.21
314.1299 C17H17FN3O2+ 2 314.1299 0
314.1665 C18H21FN3O+ 1 314.1663 0.46
316.1825 C18H23FN3O+ 1 316.182 1.53
322.1555 C19H20N3O2+ 2 322.155 1.6
340.1659 C19H22N3O3+ 1 340.1656 1.06
342.1616 C19H21FN3O2+ 1 342.1612 1.08
360.1721 C19H23FN3O3+ 1 360.1718 0.76
PK$NUM_PEAK: 277
PK$PEAK: m/z int. rel.int.
53.0022 205123.9 4
56.0495 3804594.2 89
57.0573 1854116.1 43
58.0652 2292815.2 54
65.0386 174492.7 4
67.0418 51228.2 1
67.0543 373033.2 8
67.9893 50181 1
68.0495 537368.8 12
70.0652 8786293 207
71.073 576138.4 13
72.0808 19544534 460
80.0495 71002.8 1
82.0289 309390.3 7
82.0651 226277.4 5
83.0493 302949.6 7
83.0603 56524.6 1
84.0808 19224336 453
85.0886 748459.9 17
86.0965 3748972.2 88
96.0808 622145.6 14
97.0761 355095.4 8
98.0839 57768 1
98.0966 919565.1 21
99.0918 351907 8
99.1043 234522.5 5
103.0546 50547.1 1
109.0448 371490.1 8
111.0917 199631.8 4
112.0997 170684 4
113.1074 67368.9 1
115.0542 59561 1
116.0495 342126.8 8
117.0574 91458.9 2
118.065 45359.9 1
120.0449 49459.9 1
122.0401 84995.1 2
124.0558 104157.9 2
128.0496 90486.4 2
128.0622 221889.1 5
129.0699 369799.5 8
130.0655 234952.4 5
131.0606 391300.9 9
132.0681 73728.6 1
133.045 80293.2 1
134.0401 101730.2 2
134.0601 202330.4 4
135.048 2928535.8 69
136.0558 3310606.2 78
137.0636 55576.1 1
141.0576 45695.8 1
142.0655 191315.2 4
143.0606 259132.8 6
144.0558 46861.8 1
144.081 201403.8 4
146.0527 43699 1
147.0483 54734.9 1
147.0606 174485.5 4
148.0559 905672.5 21
149.0514 153696.3 3
149.064 105261.1 2
150.0585 51434.5 1
150.0716 377301.9 8
151.0423 48754.8 1
151.0667 250789.4 5
152.0508 256163.7 6
152.0745 349039 8
154.066 973416.8 22
155.0605 487451.5 11
155.0732 251799.6 5
156.0683 581919.2 13
156.0809 612061.2 14
157.0763 219879.7 5
161.0511 727499.9 17
161.0639 337639.5 7
162.0354 367243.2 8
162.0591 179372.6 4
162.0714 623283.7 14
163.0428 551593 13
163.0667 1438590 33
164.0508 269617 6
166.0658 48996.7 1
167.0732 170221.2 4
168.0686 174344.9 4
168.0808 52253.5 1
169.0763 1468261.4 34
170.0604 272219.2 6
170.0839 44540.9 1
170.0968 63380.2 1
171.0921 300445 7
172.0557 590035.6 13
173.0637 149765.2 3
174.0592 921375.9 21
174.0715 1176441.5 27
175.0669 1576737.9 37
175.0792 1225615.1 28
176.0509 1324491 31
176.0746 4222679.5 99
177.0587 275366.9 6
177.0825 437647.1 10
178.0302 69612 1
178.054 221943 5
178.0667 77300.2 1
179.0617 284682.9 6
180.0455 45242.5 1
180.081 93217.9 2
181.076 89060.1 2
182.0598 63721.5 1
182.0841 818305.3 19
183.0555 54718.2 1
183.0678 322967.7 7
183.0919 531385 12
184.0633 1926012.1 45
184.0755 656795.4 15
185.051 194440.5 4
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//
