ACCESSION: MSBNK-Eawag-EQ366703
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-01ot-2097000000-387e4f1c103c53c8ecc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0573 C3H7N+ 1 57.0573 -0.19
58.0651 C3H8N+ 1 58.0651 0.25
67.0543 C5H7+ 2 67.0542 0.5
70.0652 C4H8N+ 1 70.0651 0.35
71.073 C4H9N+ 1 71.073 1.26
72.0808 C4H10N+ 1 72.0808 0.2
84.0808 C5H10N+ 1 84.0808 0.65
85.0886 C5H11N+ 1 85.0886 0.11
86.0964 C5H12N+ 1 86.0964 0.05
96.0808 C6H10N+ 1 96.0808 0.67
98.0965 C6H12N+ 1 98.0964 0.65
99.0918 C5H11N2+ 1 99.0917 1.26
99.1043 C6H13N+ 1 99.1043 0.29
113.1073 C6H13N2+ 1 113.1073 0.13
135.048 C8H6FN+ 1 135.0479 0.68
136.0558 C8H7FN+ 1 136.0557 0.49
150.0716 C9H9FN+ 1 150.0714 1.71
151.0668 C8H8FN2+ 1 151.0666 1.64
152.0746 C8H9FN2+ 1 152.0744 1.26
154.0664 C8H9FNO+ 1 154.0663 0.79
156.0811 C11H10N+ 1 156.0808 2.01
161.0511 C9H6FN2+ 1 161.051 0.98
162.0716 C10H9FN+ 1 162.0714 1.64
163.0429 C9H6FNO+ 1 163.0428 0.71
163.0667 C9H8FN2+ 1 163.0666 0.47
169.0763 C11H9N2+ 1 169.076 1.39
174.0594 C10H7FN2+ 1 174.0588 3.4
174.0717 C11H9FN+ 1 174.0714 1.7
175.067 C10H8FN2+ 1 175.0666 2.1
175.0794 C11H10FN+ 1 175.0792 1.38
176.0507 C10H7FNO+ 1 176.0506 0.41
176.0745 C10H9FN2+ 1 176.0744 0.3
178.0538 C9H7FN2O+ 1 178.0537 0.66
179.0617 C9H8FN2O+ 1 179.0615 1.07
182.084 C12H10N2+ 1 182.0838 0.72
183.0918 C12H11N2+ 1 183.0917 0.47
184.0634 C11H8N2O+ 2 184.0631 1.55
184.0757 C12H10NO+ 1 184.0757 0.22
187.0665 C11H8FN2+ 1 187.0666 -0.66
188.0507 C11H7FNO+ 1 188.0506 0.43
189.046 C10H6FN2O+ 1 189.0459 0.54
189.0823 C11H10FN2+ 1 189.0823 0.3
191.0618 C10H8FN2O+ 1 191.0615 1.27
197.0713 C12H9N2O+ 2 197.0709 1.83
197.1074 C13H13N2+ 1 197.1073 0.33
201.0821 C12H10FN2+ 1 201.0823 -0.61
202.0542 C11H7FN2O+ 1 202.0537 2.31
202.0666 C12H9FNO+ 1 202.0663 1.69
202.0907 C12H11FN2+ 1 202.0901 2.83
203.0617 C11H8FN2O+ 1 203.0615 0.85
203.0979 C12H12FN2+ 1 203.0979 -0.11
204.0696 C11H9FN2O+ 1 204.0693 1.41
205.0775 C11H10FN2O+ 1 205.0772 1.47
206.1212 C12H15FN2+ 1 206.1214 -0.67
215.0622 C12H8FN2O+ 1 215.0615 3.13
215.0984 C13H12FN2+ 1 215.0979 2.08
216.0698 C12H9FN2O+ 1 216.0693 2.02
216.0812 C13H11FNO+ 2 216.0819 -3.23
217.0408 C11H6FN2O2+ 1 217.0408 -0.1
217.0774 C12H10FN2O+ 1 217.0772 1.12
217.0899 C13H12FNO+ 1 217.0897 0.81
217.1137 C13H14FN2+ 1 217.1136 0.72
218.0854 C12H11FN2O+ 1 218.085 1.68
218.0979 C13H13FNO+ 1 218.0976 1.38
219.093 C12H12FN2O+ 1 219.0928 0.6
225.0663 C13H9N2O2+ 2 225.0659 2.12
225.1024 C14H13N2O+ 2 225.1022 0.8
227.0981 C14H12FN2+ 1 227.0979 0.65
229.0774 C13H10FN2O+ 1 229.0772 1.1
230.0492 C12H7FN2O2+ 1 230.0486 2.45
230.0852 C13H11FN2O+ 1 230.085 0.86
231.0931 C13H12FN2O+ 1 231.0928 1.18
232.1009 C13H13FN2O+ 1 232.1006 1.24
233.1086 C13H14FN2O+ 1 233.1085 0.44
235.0516 C11H8FN2O3+ 1 235.0513 1.12
238.0977 C14H12N3O+ 3 238.0975 0.97
238.1342 C15H16N3+ 3 238.1339 1.45
239.0816 C14H11N2O2+ 2 239.0815 0.36
239.1181 C15H15N2O+ 2 239.1179 1.05
239.1546 C16H19N2+ 2 239.1543 1.32
240.1133 C14H14N3O+ 2 240.1131 0.51
243.0568 C13H8FN2O2+ 1 243.0564 1.68
243.0932 C14H12FN2O+ 1 243.0928 1.41
244.0646 C13H9FN2O2+ 1 244.0643 1.4
245.1087 C14H14FN2O+ 1 245.1085 0.87
252.1134 C15H14N3O+ 3 252.1131 1.2
255.137 C15H17N3O+ 3 255.1366 1.59
257.1085 C15H14FN2O+ 2 257.1085 0.32
258.0675 C18H10O2+ 3 258.0675 0.03
259.088 C14H12FN2O2+ 1 259.0877 0.99
259.124 C15H16FN2O+ 2 259.1241 -0.45
260.1196 C19H16O+ 3 260.1196 0.05
266.1288 C16H16N3O+ 2 266.1288 -0.03
266.1653 C17H20N3+ 3 266.1652 0.4
267.1368 C16H17N3O+ 3 267.1366 0.74
268.1447 C16H18N3O+ 3 268.1444 0.9
271.0753 C19H11O2+ 4 271.0754 -0.32
271.0881 C15H12FN2O2+ 1 271.0877 1.39
273.1271 C15H16FN3O+ 2 273.1272 -0.26
273.14 C16H18FN2O+ 1 273.1398 0.85
275.1429 C18H17N3+ 3 275.1417 4.37
281.1159 C16H15N3O2+ 3 281.1159 0.11
285.1274 C16H16FN3O+ 3 285.1272 0.8
286.0988 C15H13FN3O2+ 3 286.0986 0.59
287.1433 C16H18FN3O+ 2 287.1428 1.7
288.1509 C16H19FN3O+ 3 288.1507 0.7
289.0983 C15H14FN2O3+ 2 289.0983 -0.13
294.1236 C17H16N3O2+ 3 294.1237 -0.25
294.16 C18H20N3O+ 2 294.1601 -0.17
296.1759 C18H22N3O+ 2 296.1757 0.68
299.108 C18H16FO3+ 1 299.1078 0.61
300.1145 C16H15FN3O2+ 3 300.1143 0.6
300.1506 C17H19FN3O+ 2 300.1507 -0.26
301.1223 C16H16FN3O2+ 3 301.1221 0.74
312.1341 C17H18N3O3+ 1 312.1343 -0.41
314.1302 C17H17FN3O2+ 2 314.1299 0.85
314.1665 C18H21FN3O+ 1 314.1663 0.55
316.1823 C18H23FN3O+ 1 316.182 0.96
317.1846 C16H23N5O2+ 1 317.1846 -0.02
322.1555 C19H20N3O2+ 2 322.155 1.51
340.1656 C19H22N3O3+ 1 340.1656 0.18
342.1615 C19H21FN3O2+ 1 342.1612 0.9
360.172 C19H23FN3O3+ 1 360.1718 0.68
361.1744 C17H23N5O4+ 1 361.1745 -0.1
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
56.0495 1203354.1 11
57.0573 420296.3 4
58.0651 532238 5
67.0543 172919.2 1
70.0652 2085277.1 19
71.073 344488.8 3
72.0808 23014014 220
84.0808 13505536 129
85.0886 483533.4 4
86.0964 4213214.5 40
96.0808 359899.6 3
98.0965 2166933.5 20
99.0918 343558.8 3
99.1043 766413.6 7
113.1073 114235.1 1
135.048 895220.6 8
136.0558 818428.6 7
150.0716 182547.5 1
151.0668 206749.4 1
152.0746 113712.3 1
154.0664 217099 2
156.0811 224003.5 2
161.0511 109140.8 1
162.0716 239782.5 2
163.0429 308074.2 2
163.0667 1239245.2 11
169.0763 244731.4 2
174.0594 193829.7 1
174.0717 109106.7 1
175.067 434108.6 4
175.0794 186175.8 1
176.0507 270937.6 2
176.0745 649114.6 6
178.0538 110175.6 1
179.0617 259402.4 2
182.084 259031.2 2
183.0918 320807.1 3
184.0634 625867.7 5
184.0757 446785.3 4
187.0665 112886.9 1
188.0507 219929 2
189.046 1089396.1 10
189.0823 1174802.1 11
191.0618 643386.8 6
197.0713 307921.4 2
197.1074 323694.8 3
201.0821 179558.9 1
202.0542 200317.3 1
202.0666 483918.1 4
202.0907 105274.2 1
203.0617 11564821 110
203.0979 820049.6 7
204.0696 17851836 170
205.0775 1628891 15
206.1212 363186.6 3
215.0622 552581.4 5
215.0984 221710.9 2
216.0698 1215597.9 11
216.0812 180240.4 1
217.0408 433060.2 4
217.0774 2494916.8 23
217.0899 1323317.5 12
217.1137 1421706.5 13
218.0854 273751.1 2
218.0979 183474.8 1
219.093 975506.3 9
225.0663 169410.6 1
225.1024 1065341.9 10
227.0981 1011083.1 9
229.0774 1749508 16
230.0492 695341.5 6
230.0852 740039.9 7
231.0931 11131115 106
232.1009 316815.9 3
233.1086 195033.3 1
235.0516 178049.7 1
238.0977 186518.8 1
238.1342 105219.4 1
239.0816 431692.3 4
239.1181 427817.4 4
239.1546 205324 1
240.1133 210007.7 2
243.0568 416619.3 3
243.0932 604768.8 5
244.0646 288283.9 2
245.1087 104375320 999
252.1134 236635.8 2
255.137 217893.6 2
257.1085 5766003.5 55
258.0675 1678983 16
259.088 204415.1 1
259.124 1025384.4 9
260.1196 1456343.9 13
266.1288 736644.8 7
266.1653 286185.5 2
267.1368 401545.1 3
268.1447 1430157.4 13
271.0753 161114.8 1
271.0881 193709.8 1
273.1271 117922.4 1
273.14 962270.3 9
275.1429 972232.4 9
281.1159 537575.6 5
285.1274 3816263.8 36
286.0988 12203566 116
287.1433 632784.9 6
288.1509 4134687.8 39
289.0983 185128.7 1
294.1236 618976.2 5
294.16 972814.2 9
296.1759 1685220.2 16
299.108 158714.8 1
300.1145 1066344.4 10
300.1506 535072.4 5
301.1223 730879.4 6
312.1341 191934.8 1
314.1302 1319872.4 12
314.1665 10723731 102
316.1823 51155872 489
317.1846 212834.7 2
322.1555 889354.6 8
340.1656 455660.6 4
342.1615 47731156 456
360.172 57975552 554
361.1744 224333.8 2
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