ACCESSION: MSBNK-Eawag-EQ366708
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-057i-3900000000-3d251200ff423bd15d97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.05
52.0183 C3H2N+ 1 52.0182 2.01
53.0023 C3HO+ 1 53.0022 1.49
53.0387 C4H5+ 1 53.0386 1.76
54.0339 C3H4N+ 1 54.0338 0.82
55.0178 C3H3O+ 1 55.0178 -0.2
55.0416 C3H5N+ 1 55.0417 -0.01
56.0495 C3H6N+ 1 56.0495 0.97
57.0136 C3H2F+ 1 57.0135 0.79
57.0573 C3H7N+ 1 57.0573 0.34
58.0652 C3H8N+ 1 58.0651 1.11
59.0292 C3H4F+ 1 59.0292 1.27
61.0073 C5H+ 2 61.0073 0.06
62.0151 C5H2+ 2 62.0151 0.78
63.023 C5H3+ 2 63.0229 0.85
64.0182 C4H2N+ 1 64.0182 0.07
64.0308 C5H4+ 2 64.0308 0.6
65.0386 C5H5+ 2 65.0386 0.67
66.0464 C5H6+ 2 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 1.04
68.0057 C4HF+ 1 68.0057 0.3
68.0495 C4H6N+ 1 68.0495 0.95
69.0448 C3H5N2+ 1 69.0447 0.8
70.0213 C4H3F+ 1 70.0213 0.15
70.0652 C4H8N+ 1 70.0651 0.92
71.0292 C4H4F+ 1 71.0292 0.36
72.0808 C4H10N+ 1 72.0808 0.34
74.0151 C6H2+ 2 74.0151 0.39
75.023 C6H3+ 2 75.0229 0.45
76.0182 C5H2N+ 1 76.0182 0.72
76.0307 C6H4+ 2 76.0308 -0.41
77.0022 C5HO+ 2 77.0022 0.51
77.0386 C6H5+ 2 77.0386 0.56
78.0339 C5H4N+ 1 78.0338 0.95
78.0464 C6H6+ 2 78.0464 0.36
79.0417 C5H5N+ 1 79.0417 0.5
80.0496 C5H6N+ 1 80.0495 1.05
81.0136 C5H2F+ 1 81.0135 0.93
81.0335 C5H5O+ 2 81.0335 0.6
82.0089 C4HFN+ 1 82.0088 1.66
82.0214 C5H3F+ 1 82.0213 0.73
82.0651 C5H8N+ 1 82.0651 -0.19
83.0292 C5H4F+ 1 83.0292 0.42
84.0372 C5H5F+ 1 84.037 2.38
84.0809 C5H10N+ 1 84.0808 1.6
86.0151 C7H2+ 2 86.0151 -0.37
87.0104 C6HN+ 1 87.0104 0.22
87.023 C7H3+ 2 87.0229 1.42
88.0182 C6H2N+ 1 88.0182 0.62
88.0309 C7H4+ 2 88.0308 1.46
89.0386 C7H5+ 2 89.0386 0.71
90.0339 C6H4N+ 1 90.0338 1.27
90.0465 C7H6+ 2 90.0464 1.2
91.0179 C6H3O+ 2 91.0178 0.76
91.0417 C6H5N+ 1 91.0417 0.76
91.0543 C7H7+ 2 91.0542 1.03
92.0257 C6H4O+ 2 92.0257 0.48
92.0495 C6H6N+ 1 92.0495 0.81
93.0136 C6H2F+ 1 93.0135 1.13
94.0214 C6H3F+ 1 94.0213 1.17
95.0292 C6H4F+ 1 95.0292 0.58
95.0492 C6H7O+ 2 95.0491 0.93
96.0244 C5H3FN+ 1 96.0244 -0.35
96.037 C6H5F+ 1 96.037 0.73
96.0444 C5H6NO+ 1 96.0444 0.41
97.0323 C5H4FN+ 1 97.0322 0.53
97.0449 C6H6F+ 1 97.0448 1.19
98.0152 C8H2+ 2 98.0151 1.31
99.023 C8H3+ 2 99.0229 0.74
100.0183 C7H2N+ 1 100.0182 0.85
100.0308 C8H4+ 2 100.0308 0.48
101.026 C7H3N+ 1 101.026 0.19
101.0387 C8H5+ 2 101.0386 0.83
102.0338 C7H4N+ 1 102.0338 -0.25
102.0465 C8H6+ 2 102.0464 0.87
103.0415 C7H5N+ 1 103.0417 -1.07
103.0543 C8H7+ 2 103.0542 0.91
104.0495 C7H6N+ 1 104.0495 0.62
105.0136 C7H2F+ 1 105.0135 0.72
105.0449 C6H5N2+ 1 105.0447 1.48
105.0573 C7H7N+ 1 105.0573 0.37
106.0087 C6HFN+ 1 106.0088 -0.51
106.0214 C7H3F+ 1 106.0213 0.57
107.0293 C7H4F+ 1 107.0292 0.98
108.0245 C6H3FN+ 1 108.0244 0.98
108.037 C7H5F+ 1 108.037 0.56
109.0323 C6H4FN+ 1 109.0322 1.02
109.0449 C7H6F+ 1 109.0448 1.15
110.0402 C6H5FN+ 1 110.0401 1.6
112.0185 C8H2N+ 1 112.0182 2.54
112.0319 C6H5FO+ 1 112.0319 -0.13
113.0261 C8H3N+ 1 113.026 0.97
113.0387 C9H5+ 2 113.0386 1.45
114.034 C8H4N+ 1 114.0338 1.44
114.0464 C9H6+ 2 114.0464 0.42
115.0418 C8H5N+ 1 115.0417 1.3
115.0544 C9H7+ 2 115.0542 1.25
116.0496 C8H6N+ 1 116.0495 1.07
117.0574 C8H7N+ 1 117.0573 0.85
118.0287 C7H4NO+ 1 118.0287 -0.17
118.0416 C8H6O+ 2 118.0413 2.15
119.0293 C8H4F+ 1 119.0292 1.39
119.0493 C8H7O+ 2 119.0491 1.42
120.0246 C7H3FN+ 1 120.0244 1.47
120.0371 C8H5F+ 1 120.037 1.25
120.0443 C7H6NO+ 1 120.0444 -0.34
121.0323 C7H4FN+ 1 121.0322 1
121.045 C8H6F+ 1 121.0448 1.28
122.0402 C7H5FN+ 1 122.0401 1.12
123.0354 C6H4FN2+ 1 123.0353 0.79
123.048 C7H6FN+ 1 123.0479 1.07
124.0184 C9H2N+ 1 124.0182 1.81
124.0559 C7H7FN+ 1 124.0557 1.34
125.0388 C10H5+ 2 125.0386 1.47
126.0341 C9H4N+ 1 126.0338 2.57
126.0465 C10H6+ 2 126.0464 0.94
127.0289 C8H3N2+ 1 127.0291 -1.69
127.0418 C9H5N+ 1 127.0417 1.18
127.0543 C10H7+ 2 127.0542 0.58
128.0496 C9H6N+ 1 128.0495 0.82
128.0622 C10H8+ 2 128.0621 1.08
129.0448 C8H5N2+ 1 129.0447 0.82
129.0574 C9H7N+ 1 129.0573 0.77
130.0402 C7H4N3+ 1 130.04 1.74
130.0653 C9H8N+ 1 130.0651 1.11
131.0293 C9H4F+ 1 131.0292 1.18
131.0367 C8H5NO+ 1 131.0366 0.88
131.0605 C8H7N2+ 1 131.0604 0.96
132.0246 C8H3FN+ 1 132.0244 1.26
132.0373 C9H5F+ 1 132.037 2.58
132.0444 C8H6NO+ 1 132.0444 0.23
133.0324 C8H4FN+ 1 133.0322 1.29
133.0449 C9H6F+ 1 133.0448 1.02
133.0526 C8H7NO+ 1 133.0522 3.04
134.0402 C8H5FN+ 1 134.0401 0.94
134.0602 C8H8NO+ 1 134.06 1.19
135.048 C8H6FN+ 1 135.0479 0.9
136.0195 C7H3FNO+ 1 136.0193 1.11
136.0323 C8H5FO+ 1 136.0319 3.06
136.056 C8H7FN+ 1 136.0557 1.96
138.0111 C7H3FO2+ 1 138.0112 -0.5
138.0343 C7H5FNO+ 2 138.035 -4.63
139.0292 C9H3N2+ 1 139.0291 1.05
139.042 C10H5N+ 1 139.0417 2.8
139.0543 C11H7+ 2 139.0542 0.82
140.0496 C10H6N+ 1 140.0495 1.1
141.045 C9H5N2+ 1 141.0447 1.88
141.0574 C10H7N+ 1 141.0573 0.78
142.0291 C9H4NO+ 1 142.0287 2.18
142.0528 C9H6N2+ 1 142.0525 1.48
142.0652 C10H8N+ 1 142.0651 0.8
143.0494 C10H7O+ 2 143.0491 2.09
143.0609 C9H7N2+ 2 143.0604 3.46
143.073 C10H9N+ 1 143.073 0.41
144.0246 C9H3FN+ 1 144.0244 1.36
144.0372 C10H5F+ 1 144.037 1.46
144.0446 C9H6NO+ 1 144.0444 1.18
144.0557 C8H6N3+ 1 144.0556 0.39
144.0806 C10H10N+ 1 144.0808 -0.94
145.0324 C9H4FN+ 1 145.0322 1.46
145.0451 C10H6F+ 1 145.0448 1.69
145.065 C10H9O+ 2 145.0648 1.16
146.0402 C9H5FN+ 1 146.0401 1.07
146.0528 C10H7F+ 1 146.0526 1.37
146.0601 C9H8NO+ 1 146.06 0.41
147.0356 C8H4FN2+ 1 147.0353 1.89
147.048 C9H6FN+ 1 147.0479 0.82
147.0608 C10H8F+ 1 147.0605 2.35
148.0559 C9H7FN+ 1 148.0557 1.05
149.0513 C8H6FN2+ 1 149.051 2.46
150.0353 C8H5FNO+ 1 150.035 2.08
150.0588 C8H7FN2+ 1 150.0588 -0.19
151.0429 C8H6FNO+ 1 151.0428 0.97
152.0504 C8H7FNO+ 1 152.0506 -1.31
152.0622 C12H8+ 2 152.0621 0.78
153.045 C10H5N2+ 1 153.0447 1.86
153.0573 C11H7N+ 1 153.0573 0.06
154.0402 C9H4N3+ 1 154.04 1.21
154.0653 C11H8N+ 1 154.0651 1
155.0605 C10H7N2+ 1 155.0604 1
156.0446 C10H6NO+ 1 156.0444 1.28
156.0683 C10H8N2+ 1 156.0682 0.77
157.0395 C9H5N2O+ 1 157.0396 -0.82
157.0451 C11H6F+ 1 157.0448 1.88
157.0523 C10H7NO+ 1 157.0522 0.67
158.0402 C10H5FN+ 1 158.0401 1.24
159.0355 C9H4FN2+ 1 159.0353 1.11
159.0482 C10H6FN+ 1 159.0479 1.96
159.0549 C9H7N2O+ 1 159.0553 -2.64
160.0434 C9H5FN2+ 1 160.0431 1.64
160.0558 C10H7FN+ 1 160.0557 0.73
161.0274 C9H4FNO+ 1 161.0271 1.59
161.0514 C9H6FN2+ 1 161.051 2.47
161.0631 C10H8FN+ 1 161.0635 -2.66
162.0352 C9H5FNO+ 1 162.035 1.61
162.0462 C8H5FN3+ 2 162.0462 -0.07
162.0586 C9H7FN2+ 1 162.0588 -1.22
163.0432 C9H6FNO+ 1 163.0428 2.55
163.0555 C10H8FO+ 1 163.0554 0.98
164.0507 C9H7FNO+ 1 164.0506 0.56
165.0451 C11H5N2+ 2 165.0447 2.09
166.0529 C11H6N2+ 2 166.0525 1.93
166.0653 C12H8N+ 1 166.0651 1.17
167.0607 C11H7N2+ 2 167.0604 1.95
167.0729 C12H9N+ 1 167.073 -0.36
168.0085 C10H2NO2+ 2 168.008 2.95
168.0441 C11H6NO+ 1 168.0444 -1.97
168.056 C10H6N3+ 2 168.0556 2.06
168.0684 C11H8N2+ 1 168.0682 1.07
168.0811 C12H10N+ 2 168.0808 2.17
169.0517 C11H7NO+ 1 169.0522 -2.99
169.0762 C11H9N2+ 1 169.076 1.1
170.0603 C11H8NO+ 1 170.06 1.35
171.0482 C11H6FN+ 1 171.0479 1.99
171.0551 C10H7N2O+ 1 171.0553 -0.93
172.0559 C11H7FN+ 1 172.0557 0.97
173.0512 C10H6FN2+ 1 173.051 1.54
173.0634 C11H8FN+ 1 173.0635 -0.63
174.0353 C10H5FNO+ 1 174.035 2.19
174.0591 C10H7FN2+ 1 174.0588 1.74
174.0718 C11H9FN+ 1 174.0714 2.79
175.0432 C10H6FNO+ 1 175.0428 2.55
175.0668 C10H8FN2+ 1 175.0666 1.3
176.0511 C10H7FNO+ 1 176.0506 2.85
176.0746 C10H9FN2+ 1 176.0744 1.09
177.0584 C10H8FNO+ 1 177.0584 -0.13
178.0301 C9H5FNO2+ 1 178.0299 0.99
178.0661 C10H9FNO+ 1 178.0663 -1.12
179.0382 C9H6FNO2+ 1 179.0377 2.97
179.0607 C9H8FN2O+ 2 179.0615 -4.34
180.0459 C9H7FNO2+ 1 180.0455 2.15
180.0685 C12H8N2+ 2 180.0682 1.72
181.0763 C12H9N2+ 2 181.076 1.58
182.0605 C12H8NO+ 2 182.06 2.25
184.0558 C12H7FN+ 1 184.0557 0.3
185.0512 C11H6FN2+ 1 185.051 1.23
185.0637 C12H8FN+ 1 185.0635 0.82
186.0591 C11H7FN2+ 1 186.0588 1.52
186.0718 C12H9FN+ 1 186.0714 2.29
187.0306 C10H4FN2O+ 1 187.0302 1.89
187.0431 C11H6FNO+ 1 187.0428 1.91
187.0669 C11H8FN2+ 1 187.0666 1.43
188.0151 C10H3FNO2+ 1 188.0142 4.45
188.0261 C9H3FN3O+ 3 188.0255 3.32
188.0509 C11H7FNO+ 1 188.0506 1.34
189.0464 C10H6FN2O+ 1 189.0459 2.82
193.0765 C13H9N2+ 2 193.076 2.46
195.056 C12H7N2O+ 2 195.0553 3.8
199.0668 C12H8FN2+ 1 199.0666 1.14
200.0511 C12H7FNO+ 1 200.0506 2.26
200.0749 C12H9FN2+ 1 200.0744 2.31
201.0587 C12H8FNO+ 1 201.0584 1.23
201.0826 C12H10FN2+ 1 201.0823 1.53
202.0669 C12H9FNO+ 1 202.0663 3.12
203.0619 C11H8FN2O+ 1 203.0615 1.98
215.0621 C12H8FN2O+ 1 215.0615 2.71
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
50.0151 527239 42
51.023 893256 72
52.0183 347385 28
53.0023 4577717.5 370
53.0387 679429.7 54
54.0339 92311.8 7
55.0178 146445.9 11
55.0416 65621.3 5
56.0495 2402688.8 194
57.0136 1859518.5 150
57.0573 234489.5 18
58.0652 655009.5 52
59.0292 138405 11
61.0073 165794 13
62.0151 634562.3 51
63.023 2644119 213
64.0182 64757.5 5
64.0308 60458.2 4
65.0386 595990.3 48
66.0464 48016.9 3
67.0417 162032.1 13
68.0057 68890.6 5
68.0495 347123.2 28
69.0448 59246.9 4
70.0213 256392.2 20
70.0652 1379936.1 111
71.0292 176067.6 14
72.0808 167747.8 13
74.0151 743520.3 60
75.023 5128614 414
76.0182 324165.2 26
76.0307 343274.6 27
77.0022 264427.7 21
77.0386 1138462.4 92
78.0339 507742.8 41
78.0464 539833.6 43
79.0417 78006 6
80.0496 206060.3 16
81.0136 966603.9 78
81.0335 83783.3 6
82.0089 277283.9 22
82.0214 188784.2 15
82.0651 151724.7 12
83.0292 3046187.5 246
84.0372 478849.3 38
84.0809 84018.7 6
86.0151 275977.7 22
87.0104 199556.2 16
87.023 867971 70
88.0182 552262.9 44
88.0309 611282.2 49
89.0386 5860902.5 473
90.0339 395852.4 32
90.0465 613668.9 49
91.0179 150637.1 12
91.0417 75618 6
91.0543 541924.9 43
92.0257 59733 4
92.0495 163672 13
93.0136 390561.9 31
94.0214 1177056.6 95
95.0292 348401.4 28
95.0492 1535832.2 124
96.0244 72130.8 5
96.037 791572.2 64
96.0444 540946.6 43
97.0323 158631.4 12
97.0449 180373.8 14
98.0152 201817.7 16
99.023 1291818.5 104
100.0183 940229.5 76
100.0308 199541.3 16
101.026 175541.5 14
101.0387 1008213.8 81
102.0338 553971.5 44
102.0465 1826672.8 147
103.0415 278129 22
103.0543 644486.2 52
104.0495 473913.2 38
105.0136 495162.5 40
105.0449 1039454.4 84
105.0573 66100.4 5
106.0087 82281.5 6
106.0214 711812.4 57
107.0293 12355618 999
108.0245 2164532.2 175
108.037 2285833.2 184
109.0323 207733.3 16
109.0449 1828145.9 147
110.0402 178865.8 14
112.0185 181230.7 14
112.0319 250081.1 20
113.0261 280532.1 22
113.0387 1162876.4 94
114.034 2620385.2 211
114.0464 295049.2 23
115.0418 1054656.5 85
115.0544 2243292 181
116.0496 1100508.4 88
117.0574 585132.4 47
118.0287 244691.5 19
118.0416 58135.9 4
119.0293 191441.3 15
119.0493 949842.2 76
120.0246 187561.9 15
120.0371 2061568.6 166
120.0443 146921.6 11
121.0323 1703321.4 137
121.045 437768.8 35
122.0402 1269085.9 102
123.0354 1043288.7 84
123.048 236381.3 19
124.0184 246871.5 19
124.0559 61247.6 4
125.0388 736134.9 59
126.0341 1219621.5 98
126.0465 897709.8 72
127.0289 59674.7 4
127.0418 707358.9 57
127.0543 1004626.9 81
128.0496 3793489.5 306
128.0622 805925.7 65
129.0448 3641095.8 294
129.0574 795530.3 64
130.0402 444132.8 35
130.0653 580821.1 46
131.0293 578956.6 46
131.0367 188809.1 15
131.0605 69587.9 5
132.0246 3278203.5 265
132.0373 296395.1 23
132.0444 295445.7 23
133.0324 1284412.6 103
133.0449 2556306.8 206
133.0526 200199.4 16
134.0402 3704971.5 299
134.0602 423014.3 34
135.048 2654978.5 214
136.0195 168428.8 13
136.0323 42661.5 3
136.056 285719 23
138.0111 74822.3 6
138.0343 281190.4 22
139.0292 283200.8 22
139.042 61699.4 4
139.0543 279762.1 22
140.0496 2046712.5 165
141.045 293504.9 23
141.0574 977764.2 79
142.0291 170354.7 13
142.0528 254291 20
142.0652 316824.8 25
143.0494 75680.4 6
143.0609 50983.1 4
143.073 61333.8 4
144.0246 57688.3 4
144.0372 87277.5 7
144.0446 370986.8 29
144.0557 301400.9 24
144.0806 49675.3 4
145.0324 211479.5 17
145.0451 225852.7 18
145.065 564952.6 45
146.0402 2380340.5 192
146.0528 1874422 151
146.0601 423860.2 34
147.0356 641901 51
147.048 1526433.9 123
147.0608 203239.9 16
148.0559 5621390.5 454
149.0513 234218.1 18
150.0353 529967.6 42
150.0588 86239.3 6
151.0429 372354.6 30
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//
