ACCESSION: MSBNK-Eawag-EQ366709
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0a6r-8900000000-4692d2e949c698cfe6a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.44
52.0183 C3H2N+ 1 52.0182 1.82
53.0023 C3HO+ 1 53.0022 1.49
53.0387 C4H5+ 1 53.0386 1.57
53.9975 C2NO+ 1 53.9974 1.85
54.0339 C3H4N+ 1 54.0338 1.19
55.0179 C3H3O+ 1 55.0178 1.07
55.0417 C3H5N+ 1 55.0417 0.72
56.0495 C3H6N+ 1 56.0495 1.15
57.0136 C3H2F+ 1 57.0135 0.97
58.0652 C3H8N+ 1 58.0651 0.59
59.0292 C3H4F+ 1 59.0292 0.77
61.0073 C5H+ 2 61.0073 0.88
62.0151 C5H2+ 2 62.0151 0.78
63.023 C5H3+ 2 63.0229 1.01
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 2 64.0308 0.91
65.0386 C5H5+ 2 65.0386 0.82
66.0464 C5H6+ 2 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 0.89
68.0058 C4HF+ 1 68.0057 1.18
68.0495 C4H6N+ 1 68.0495 0.8
70.0215 C4H3F+ 1 70.0213 1.72
70.0652 C4H8N+ 1 70.0651 0.92
71.0292 C4H4F+ 1 71.0292 -0.07
74.0151 C6H2+ 2 74.0151 0.39
75.023 C6H3+ 2 75.0229 0.45
76.0182 C5H2N+ 1 76.0182 0.06
76.0308 C6H4+ 2 76.0308 0.77
77.0022 C5HO+ 2 77.0022 0.12
77.0386 C6H5+ 2 77.0386 -0.09
78.0339 C5H4N+ 1 78.0338 0.83
78.0464 C6H6+ 2 78.0464 0.62
79.0417 C5H5N+ 1 79.0417 1.13
80.0495 C5H6N+ 1 80.0495 0.18
81.0136 C5H2F+ 1 81.0135 0.93
81.0336 C5H5O+ 2 81.0335 1.47
82.0088 C4HFN+ 1 82.0088 1.05
82.0214 C5H3F+ 1 82.0213 0.49
82.0527 C4H6N2+ 1 82.0525 2.32
83.0292 C5H4F+ 1 83.0292 0.54
84.037 C5H5F+ 1 84.037 0.84
86.0151 C7H2+ 2 86.0151 0.33
87.0105 C6HN+ 1 87.0104 1.72
87.023 C7H3+ 2 87.0229 1.3
88.0183 C6H2N+ 1 88.0182 1.07
88.0308 C7H4+ 2 88.0308 1
89.0387 C7H5+ 2 89.0386 0.82
90.034 C6H4N+ 1 90.0338 1.94
90.0466 C7H6+ 2 90.0464 2.09
91.018 C6H3O+ 2 91.0178 2.08
91.0417 C6H5N+ 1 91.0417 1.09
91.0544 C7H7+ 2 91.0542 1.9
92.0258 C6H4O+ 2 92.0257 0.91
92.0498 C6H6N+ 1 92.0495 3.09
93.0136 C6H2F+ 1 93.0135 1.45
94.0214 C6H3F+ 1 94.0213 1.17
95.0292 C6H4F+ 1 95.0292 0.9
95.0492 C6H7O+ 2 95.0491 1.04
96.0245 C5H3FN+ 1 96.0244 1.42
96.0371 C6H5F+ 1 96.037 1.25
96.0444 C5H6NO+ 1 96.0444 0.52
97.0323 C5H4FN+ 1 97.0322 0.42
98.0152 C8H2+ 2 98.0151 0.6
99.023 C8H3+ 2 99.0229 1.05
100.0182 C7H2N+ 1 100.0182 0.55
100.0308 C8H4+ 2 100.0308 0.78
101.0261 C7H3N+ 1 101.026 1.38
101.0387 C8H5+ 2 101.0386 1.32
102.0338 C7H4N+ 1 102.0338 0.14
102.0465 C8H6+ 2 102.0464 1.26
103.0417 C7H5N+ 1 103.0417 0.87
103.0543 C8H7+ 2 103.0542 1
104.0494 C7H6N+ 1 104.0495 -0.34
105.0136 C7H2F+ 1 105.0135 1.29
105.0449 C6H5N2+ 1 105.0447 1.29
106.0089 C6HFN+ 1 106.0088 1.29
106.0214 C7H3F+ 1 106.0213 0.95
107.0293 C7H4F+ 1 107.0292 0.98
108.0245 C6H3FN+ 1 108.0244 0.8
108.037 C7H5F+ 1 108.037 0.65
109.0323 C6H4FN+ 1 109.0322 0.29
109.0449 C7H6F+ 1 109.0448 1.15
112.0182 C8H2N+ 1 112.0182 0.4
112.0318 C6H5FO+ 1 112.0319 -0.75
113.0261 C8H3N+ 1 113.026 0.53
113.0388 C9H5+ 2 113.0386 1.98
114.034 C8H4N+ 1 114.0338 1.53
114.0465 C9H6+ 2 114.0464 0.86
115.0418 C8H5N+ 1 115.0417 1.21
115.0543 C9H7+ 2 115.0542 0.9
116.0496 C8H6N+ 1 116.0495 0.81
117.0574 C8H7N+ 1 117.0573 0.85
118.0289 C7H4NO+ 1 118.0287 1.44
118.0413 C8H6O+ 2 118.0413 0.29
119.0294 C8H4F+ 1 119.0292 1.98
119.0494 C8H7O+ 2 119.0491 1.75
120.0371 C8H5F+ 1 120.037 1.42
120.0444 C7H6NO+ 1 120.0444 0.33
121.0323 C7H4FN+ 1 121.0322 0.92
121.0448 C8H6F+ 1 121.0448 -0.12
122.0401 C7H5FN+ 1 122.0401 0.46
123.0354 C6H4FN2+ 1 123.0353 0.79
123.048 C7H6FN+ 1 123.0479 1.15
124.0184 C9H2N+ 1 124.0182 1.89
125.0387 C10H5+ 2 125.0386 1.07
126.0341 C9H4N+ 1 126.0338 2.57
126.0465 C10H6+ 2 126.0464 1.1
127.0292 C8H3N2+ 1 127.0291 1.3
127.0417 C9H5N+ 1 127.0417 0.63
127.0543 C10H7+ 2 127.0542 0.42
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 1.08
130.0402 C7H4N3+ 1 130.04 1.9
130.0653 C9H8N+ 1 130.0651 1.65
131.0292 C9H4F+ 1 131.0292 0.65
131.0368 C8H5NO+ 1 131.0366 1.94
132.0246 C8H3FN+ 1 132.0244 1.26
132.0371 C9H5F+ 1 132.037 1.14
133.0325 C8H4FN+ 1 133.0322 1.74
133.045 C9H6F+ 1 133.0448 1.24
134.0402 C8H5FN+ 1 134.0401 1.09
135.048 C8H6FN+ 1 135.0479 0.9
136.032 C8H5FO+ 1 136.0319 0.92
136.0556 C8H7FN+ 1 136.0557 -0.54
138.0114 C7H3FO2+ 1 138.0112 1.53
139.0296 C9H3N2+ 2 139.0291 3.92
139.0418 C10H5N+ 1 139.0417 1.15
139.0545 C11H7+ 2 139.0542 1.61
140.0371 C9H4N2+ 1 140.0369 1.79
140.0496 C10H6N+ 1 140.0495 1.1
141.0448 C9H5N2+ 1 141.0447 0.89
141.0574 C10H7N+ 1 141.0573 0.99
142.0291 C9H4NO+ 1 142.0287 2.25
142.0526 C9H6N2+ 1 142.0525 0.5
142.0655 C10H8N+ 1 142.0651 2.85
143.0494 C10H7O+ 2 143.0491 1.53
144.0372 C10H5F+ 1 144.037 1.67
144.0445 C9H6NO+ 1 144.0444 0.83
144.0558 C8H6N3+ 1 144.0556 1.16
145.0323 C9H4FN+ 1 145.0322 0.15
145.0449 C10H6F+ 1 145.0448 0.93
145.0651 C10H9O+ 2 145.0648 2.2
146.0403 C9H5FN+ 1 146.0401 1.48
146.0528 C10H7F+ 1 146.0526 1.1
146.06 C9H8NO+ 1 146.06 -0.28
147.0355 C8H4FN2+ 1 147.0353 1.27
147.048 C9H6FN+ 1 147.0479 0.69
148.0558 C9H7FN+ 1 148.0557 0.92
149.0512 C8H6FN2+ 1 149.051 1.32
150.035 C8H5FNO+ 1 150.035 0.48
151.0427 C8H6FNO+ 1 151.0428 -0.75
152.0502 C8H7FNO+ 2 152.0506 -2.88
153.0449 C10H5N2+ 1 153.0447 1.28
153.0574 C11H7N+ 1 153.0573 0.32
154.0402 C9H4N3+ 1 154.04 1.21
154.0652 C11H8N+ 1 154.0651 0.61
155.0606 C10H7N2+ 1 155.0604 1.45
156.0688 C10H8N2+ 2 156.0682 3.78
157.045 C11H6F+ 1 157.0448 1.18
157.0515 C10H7NO+ 1 157.0522 -4.49
158.0403 C10H5FN+ 1 158.0401 1.43
159.0481 C10H6FN+ 1 159.0479 1.45
160.0433 C9H5FN2+ 1 160.0431 1.01
160.0559 C10H7FN+ 1 160.0557 1.29
161.051 C9H6FN2+ 1 161.051 0.48
161.0637 C10H8FN+ 1 161.0635 0.94
162.0349 C9H5FNO+ 1 162.035 -0.48
163.0557 C10H8FO+ 1 163.0554 1.84
164.0506 C9H7FNO+ 1 164.0506 -0.11
166.0526 C11H6N2+ 1 166.0525 0.36
166.0649 C12H8N+ 1 166.0651 -1.3
167.0606 C11H7N2+ 1 167.0604 1.41
167.0726 C12H9N+ 1 167.073 -1.98
168.0686 C11H8N2+ 2 168.0682 2.5
170.0601 C11H8NO+ 1 170.06 0.35
171.0481 C11H6FN+ 1 171.0479 1.29
172.0559 C11H7FN+ 1 172.0557 1.14
173.0512 C10H6FN2+ 1 173.051 1.6
174.0347 C10H5FNO+ 1 174.035 -1.31
174.0591 C10H7FN2+ 1 174.0588 2.08
179.0381 C9H6FNO2+ 1 179.0377 2.02
180.0559 C11H6N3+ 1 180.0556 1.31
184.0557 C12H7FN+ 1 184.0557 -0.08
185.0637 C12H8FN+ 1 185.0635 1.14
186.0582 C11H7FN2+ 1 186.0588 -2.94
187.0666 C11H8FN2+ 1 187.0666 0.04
200.0507 C12H7FNO+ 1 200.0506 0.46
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
50.0152 1220633.9 103
51.023 1813083.4 153
52.0183 343384.9 29
53.0023 3820974.5 322
53.0387 704346.4 59
53.9975 58979.9 4
54.0339 39446.9 3
55.0179 72460.4 6
55.0417 61690.7 5
56.0495 1249235.1 105
57.0136 4479528.5 378
58.0652 194574.6 16
59.0292 252429.1 21
61.0073 664535 56
62.0151 2000949.9 169
63.023 4633038.5 391
64.0182 398077.7 33
64.0308 71738.3 6
65.0022 187059.0156 15
65.0386 779041.1 65
66.0464 173993.8 14
67.0417 156549.2 13
68.0058 363446.1 30
68.0495 153493.8 12
70.0088 193861.9219 16
70.0215 548774.4 46
70.0652 352241.8 29
71.0292 51076.3 4
74.0151 2634847.2 222
75.023 9611418 812
76.0182 801204.5 67
76.0308 667239.8 56
77.0022 316397.2 26
77.0386 1104298.1 93
78.0339 495845 41
78.0464 447557.3 37
79.0417 72724.1 6
80.0495 91340.4 7
81.0136 2660364 224
81.0336 149755.6 12
82.0088 583717.9 49
82.0214 369892.2 31
82.0527 37962.5 3
83.0292 2813410.8 237
84.037 341711.5 28
85.0074 279693.4688 23
86.0151 832040 70
87.0105 736489.2 62
87.023 1626173.9 137
88.0183 1014431 85
88.0308 1026710.2 86
89.0387 4969526.5 419
90.034 245746.8 20
90.0466 345314.5 29
91.018 83684.3 7
91.0417 82487.4 6
91.0544 481571.4 40
92.0258 192294.1 16
92.0498 52469.7 4
93.0136 736972.1 62
94.0214 1726442.5 145
95.0292 412931.4 34
95.0492 1790412.6 151
96.0245 54957.5 4
96.0371 891360.4 75
96.0444 547073 46
97.0323 65502.5 5
98.0152 920349 77
99.0105 390985.8125 33
99.023 2442324.5 206
100.0182 1660124.2 140
100.0308 383737.3 32
101.0261 53761.8 4
101.0387 886431.1 74
102.0338 442482.7 37
102.0465 1573018.1 132
103.0417 196984 16
103.0543 329316.2 27
104.0494 299178.2 25
105.0136 1515819.5 128
105.0449 1278155.2 108
106.0089 415753 35
106.0214 911861.2 77
107.0293 11820404 999
108.0245 1285350.5 108
108.037 1301967.6 110
109.0323 212439.1 17
109.0449 830100.8 70
112.0182 320398.9 27
112.0318 304901.9 25
113.0261 216286.2 18
113.0388 1306602.4 110
114.034 1998285.1 168
114.0465 201108.9 16
115.0418 485952.9 41
115.0543 1307764.4 110
116.0496 332339.3 28
117.0574 268438.5 22
118.0289 295641.2 24
118.0413 68372.4 5
119.0294 197968.2 16
119.0494 793740.4 67
120.0371 2108926.5 178
120.0444 202283.1 17
121.0323 710682.6 60
121.0448 210689.9 17
122.0401 636392.6 53
123.0354 872619.6 73
123.048 53546.4 4
124.0184 298375 25
125.0387 923802.2 78
126.0341 827480.7 69
126.0465 964592.9 81
127.0292 47414.7 4
127.0417 697210.9 58
127.0543 607245.5 51
128.0496 2031775.2 171
128.0622 343656 29
129.0448 2669391 225
129.0574 282338.2 23
130.0402 368887.9 31
130.0653 205683.6 17
131.0292 821771.2 69
131.0368 85145 7
132.0246 2477856.5 209
132.0371 174614.5 14
133.0325 731152.1 61
133.045 1588188.1 134
134.0402 1206197.8 101
135.048 711426.2 60
136.032 69679 5
136.0556 76182.3 6
138.0114 77716.9 6
138.0342 207513.8594 17
139.0296 59645.8 5
139.0418 69302.3 5
139.0545 189208.6 15
140.0371 175082.3 14
140.0496 1436459.5 121
141.0448 42965.9 3
141.0574 370001.1 31
142.0291 44212.8 3
142.0526 168327.9 14
142.0655 43397.3 3
143.0494 229735.5 19
144.0372 298840.6 25
144.0445 190789.6 16
144.0558 44891.8 3
145.0323 80527.3 6
145.0449 199516.7 16
145.0651 274568.1 23
146.0403 1227411.9 103
146.0528 1248878.2 105
146.06 177760 15
147.0355 295139.4 24
147.048 642920.6 54
148.0558 1347769 113
149.0512 62955.5 5
150.035 187349.4 15
151.0427 164748.9 13
152.0502 579437.1 48
153.0449 323901.9 27
153.0574 237066.2 20
154.0402 738302.4 62
154.0652 757369.4 64
155.0606 927190.4 78
156.0688 58775.6 4
157.045 282477.1 23
157.0515 57200.8 4
158.0403 798570.7 67
159.0481 345673.1 29
160.0433 359632.4 30
160.0559 210573.7 17
161.051 206047.2 17
161.0637 66056.9 5
162.0349 55453.4 4
163.0557 44572.6 3
164.0506 320933.2 27
166.0526 349868.1 29
166.0649 45825.9 3
167.0606 39862 3
167.0726 53221.6 4
168.0686 50302.6 4
170.0601 81430.5 6
171.0481 250901.5 21
172.0559 1776901.8 150
173.0512 745111.5 62
174.0347 86956.7 7
174.0591 205598 17
179.0381 156190.8 13
179.0606 202674.5469 17
180.0559 61149.9 5
184.0557 148843.8 12
185.0637 83720.6 7
186.0582 58375.1 4
187.0666 41447 3
200.0507 90065.2 7
//
