ACCESSION: MSBNK-Eawag-EQ368907
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 120; 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 3689
CH$NAME: Marbofloxacin
CH$NAME: 9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19FN4O4
CH$EXACT_MASS: 362.13903
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
CH$IUPAC: InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS
115550-35-1
CH$LINK: PUBCHEM
CID:60651
CH$LINK: INCHIKEY
BPFYOAJNDMUVBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
54663
CH$LINK: COMPTOX
DTXSID4046600
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.1454
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1463
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$SPLASH: splash10-05fr-7900000000-ce3aee917b31d0ea3a12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 0.09
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 -0.1
55.0179 C3H3O+ 1 55.0178 1.62
55.0416 C3H5N+ 1 55.0417 -0.01
56.0495 C3H6N+ 1 56.0495 0.08
57.0135 C3H2F+ 1 57.0135 -0.61
57.0573 C3H7N+ 1 57.0573 -0.19
58.0651 C3H8N+ 1 58.0651 -0.27
59.0292 C3H4F+ 1 59.0292 0.94
61.0073 C5H+ 2 61.0073 0.06
62.0151 C5H2+ 2 62.0151 -0.35
63.0229 C5H3+ 2 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 0.07
65.0386 C5H5+ 2 65.0386 -0.41
67.0416 C4H5N+ 1 67.0417 -0.31
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 -0.37
71.0291 C4H4F+ 1 71.0292 -0.21
71.0729 C4H9N+ 1 71.073 -0.43
72.0807 C4H10N+ 1 72.0808 -0.36
74.0151 C6H2+ 2 74.0151 0.12
75.0229 C6H3+ 2 75.0229 -0.75
76.0181 C5H2N+ 2 76.0182 -0.99
76.0307 C6H4+ 2 76.0308 -0.68
77.0385 C6H5+ 2 77.0386 -0.86
77.9974 C4NO+ 1 77.9974 0
78.0338 C5H4N+ 2 78.0338 -0.07
79.0179 C5H3O+ 2 79.0178 0.37
79.0415 FH4N4+ 2 79.0415 1
80.013 C4H2NO+ 1 80.0131 -0.75
80.0494 C5H6N+ 2 80.0495 -0.57
81.0135 C5H2F+ 1 81.0135 -0.43
82.0087 C4HFN+ 1 82.0088 -0.17
82.0213 C5H3F+ 1 82.0213 0.25
82.0651 C5H8N+ 2 82.0651 -0.8
83.0291 C5H4F+ 1 83.0292 -0.42
83.0603 C4H7N2+ 1 83.0604 -0.9
84.0369 C5H5F+ 1 84.037 -0.47
85.076 C4H9N2+ 1 85.076 -0.29
87.0229 C7H3+ 2 87.0229 -0.42
88.0182 C6H2N+ 2 88.0182 -0.18
88.0308 C7H4+ 2 88.0308 0.32
89.0386 C7H5+ 2 89.0386 -0.3
90.0338 C6H4N+ 2 90.0338 -0.17
90.0464 C7H6+ 2 90.0464 0.32
91.0543 C7H7+ 2 91.0542 1.24
92.0257 C6H4O+ 2 92.0257 0.04
92.0495 C6H6N+ 2 92.0495 0.48
93.0135 C6H2F+ 1 93.0135 -0.16
93.0336 C6H5O+ 2 93.0335 1.17
94.0213 C6H3F+ 1 94.0213 0.22
95.0292 C6H4F+ 1 95.0292 0.06
95.0491 C6H7O+ 2 95.0491 -0.01
96.0244 C5H3FN+ 1 96.0244 -0.46
96.0369 C6H5F+ 1 96.037 -0.52
96.0444 C5H6NO+ 2 96.0444 0
97.0323 C5H4FN+ 1 97.0322 0.22
97.0448 C6H6F+ 1 97.0448 0.16
98.0401 C5H5FN+ 1 98.0401 0.57
99.0105 C7HN+ 2 99.0104 1.61
99.0229 C8H3+ 2 99.0229 -0.17
100.0181 C7H2N+ 2 100.0182 -0.45
101.0386 C8H5+ 2 101.0386 0.03
102.0338 C7H4N+ 2 102.0338 0.04
103.0179 C7H3O+ 2 103.0178 0.18
103.0289 C6H3N2+ 1 103.0291 -2.08
103.0417 C7H5N+ 2 103.0417 0.29
103.0542 C8H7+ 2 103.0542 0.03
104.0131 C6H2NO+ 2 104.0131 0.19
104.0494 C7H6N+ 2 104.0495 -0.92
105.0136 C7H2F+ 1 105.0135 0.81
105.0448 C6H5N2+ 1 105.0447 0.72
106.0287 C6H4NO+ 2 106.0287 -0.19
107.0292 C7H4F+ 1 107.0292 -0.04
108.0244 C6H3FN+ 1 108.0244 0.15
108.0369 C7H5F+ 1 108.037 -0.37
109.0448 C7H6F+ 1 109.0448 0.23
110.0402 C6H5FN+ 1 110.0401 1.24
111.0241 C6H4FO+ 1 111.0241 0.1
112.0182 C8H2N+ 2 112.0182 0.58
112.0318 C6H5FO+ 1 112.0319 -0.66
113.0396 C6H6FO+ 1 113.0397 -0.7
115.0417 C8H5N+ 2 115.0417 0.17
116.0494 C8H6N+ 2 116.0495 -0.31
117.0448 C7H5N2+ 1 117.0447 0.3
117.0573 C8H7N+ 2 117.0573 0.42
118.0287 C7H4NO+ 2 118.0287 -0.26
119.0164 C7H2FN+ 1 119.0166 -1.84
119.0491 C8H7O+ 2 119.0491 0.07
120.0245 C7H3FN+ 1 120.0244 0.89
120.037 C8H5F+ 1 120.037 0.33
120.0444 C7H6NO+ 2 120.0444 -0.17
121.0323 C7H4FN+ 1 121.0322 0.26
121.0396 C6H5N2O+ 1 121.0396 -0.16
121.0444 C8H6F+ 1 121.0448 -3.01
122.04 C7H5FN+ 1 122.0401 -0.03
123.0241 C7H4FO+ 1 123.0241 0.49
123.0353 C6H4FN2+ 1 123.0353 -0.27
124.0192 C6H3FNO+ 1 124.0193 -0.55
124.0556 C7H7FN+ 1 124.0557 -0.68
126.0347 C6H5FNO+ 1 126.035 -2.45
127.0291 C8H3N2+ 1 127.0291 0.44
128.0495 C9H6N+ 2 128.0495 0.11
129.0447 C8H5N2+ 1 129.0447 -0.27
129.0572 C9H7N+ 2 129.0573 -0.62
130.0288 C8H4NO+ 2 130.0287 0.61
130.04 C7H4N3+ 1 130.04 0.28
130.0652 C9H8N+ 2 130.0651 0.57
131.029 C9H4F+ 1 131.0292 -1.26
131.0603 C8H7N2+ 1 131.0604 -0.87
132.0244 C8H3FN+ 1 132.0244 -0.03
132.0443 C8H6NO+ 2 132.0444 -0.46
133.0322 C8H4FN+ 1 133.0322 0.01
133.0448 C9H6F+ 1 133.0448 0.34
134.0401 C8H5FN+ 1 134.0401 -0.03
134.06 C8H8NO+ 2 134.06 -0.15
135.024 C8H4FO+ 1 135.0241 -0.88
135.0478 C8H6FN+ 1 135.0479 -0.36
136.0557 C8H7FN+ 1 136.0557 0.34
137.0272 C7H4FNO+ 1 137.0271 0.19
138.0349 C7H5FNO+ 1 138.035 -0.28
140.027 C7H5FO2+ 1 140.0268 1.58
140.0494 C5H5FN4+ 2 140.0493 0.53
141.0446 C9H5N2+ 1 141.0447 -0.95
142.0289 C9H4NO+ 2 142.0287 1.34
142.0528 C9H6N2+ 1 142.0525 1.62
143.024 C8H3N2O+ 1 143.024 0.22
143.0366 C9H5NO+ 2 143.0366 -0.04
144.0445 C9H6NO+ 2 144.0444 0.76
144.0557 C8H6N3+ 1 144.0556 0.39
145.0397 C8H5N2O+ 1 145.0396 0.69
146.0399 C9H5FN+ 1 146.0401 -0.92
147.024 C9H4FO+ 1 147.0241 -0.61
147.0353 C8H4FN2+ 1 147.0353 0.12
147.0476 C9H6FN+ 1 147.0479 -1.9
148.0195 C8H3FNO+ 1 148.0193 0.89
148.0308 C12H4+ 2 148.0308 0.12
148.0557 C9H7FN+ 1 148.0557 -0.09
149.0269 C8H4FNO+ 1 149.0271 -1.43
149.0397 C9H6FO+ 1 149.0397 0.07
149.051 C8H6FN2+ 1 149.051 0.05
150.035 C8H5FNO+ 1 150.035 -0.12
151.0302 C7H4FN2O+ 1 151.0302 -0.38
151.0428 C8H6FNO+ 1 151.0428 -0.22
152.0506 C8H7FNO+ 1 152.0506 -0.38
153.0452 C7H6FN2O+ 2 153.0459 -4.49
154.0399 C9H4N3+ 1 154.04 -0.48
155.0604 C10H7N2+ 1 155.0604 0.16
156.0443 C5H5FN4O+ 2 156.0442 0.51
156.0682 C10H8N2+ 1 156.0682 -0.19
157.0397 C9H5N2O+ 1 157.0396 0.64
157.0521 C5H6FN4O+ 2 157.052 0.54
158.0237 C9H4NO2+ 2 158.0237 0.48
158.0401 C10H5FN+ 1 158.0401 0.55
158.06 C10H8NO+ 2 158.06 -0.07
159.0353 C9H4FN2+ 1 159.0353 0.05
159.0482 C10H6FN+ 1 159.0479 1.96
159.0549 C9H7N2O+ 1 159.0553 -2.64
160.0557 C10H7FN+ 1 160.0557 -0.02
161.0515 C9H6FN2+ 1 161.051 3.34
162.0349 C9H5FNO+ 1 162.035 -0.3
163.0301 C8H4FN2O+ 1 163.0302 -0.47
163.0428 C9H6FNO+ 1 163.0428 -0.14
164.0506 C9H7FNO+ 1 164.0506 -0.3
165.0462 C8H6FN2O+ 1 165.0459 1.83
166.0296 C8H5FNO2+ 1 166.0299 -1.52
167.0605 C11H7N2+ 1 167.0604 0.75
171.0553 C10H7N2O+ 1 171.0553 0.12
173.0509 C10H6FN2+ 1 173.051 -0.31
174.0348 C10H5FNO+ 1 174.035 -0.97
175.03 C9H4FN2O+ 1 175.0302 -1.07
175.0429 C10H6FNO+ 1 175.0428 0.84
176.038 C9H5FN2O+ 1 176.038 -0.01
176.0507 C10H7FNO+ 1 176.0506 0.58
179.0375 C9H6FNO2+ 1 179.0377 -1.05
182.0713 C11H8N3+ 1 182.0713 0.14
183.0548 C11H7N2O+ 1 183.0553 -2.73
184.0625 C11H8N2O+ 1 184.0631 -3.45
187.0303 C10H4FN2O+ 1 187.0302 0.6
187.0663 C11H8FN2+ 1 187.0666 -1.35
189.0458 C10H6FN2O+ 1 189.0459 -0.3
190.0295 C10H5FNO2+ 2 190.0299 -1.96
190.0535 C10H7FN2O+ 2 190.0537 -1.12
191.038 C10H6FNO2+ 1 191.0377 1.42
192.0455 C10H7FNO2+ 1 192.0455 -0.38
204.046 C11H7FNO2+ 1 204.0455 2.04
205.0405 C10H6FN2O2+ 2 205.0408 -1.23
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
50.0151 157055.3 22
51.0229 301136.1 42
52.0182 99830 14
53.0022 397945.8 56
53.0386 117340.1 16
54.0338 75940.2 10
55.0179 18187.8 2
55.0416 41553.7 5
56.0495 3334224.5 473
57.0135 335859.2 47
57.0573 1781736.4 252
58.0651 357109.4 50
59.0292 23307.5 3
61.0073 27724.1 3
62.0151 89691.5 12
63.0229 555805.7 78
64.0182 29207.5 4
65.0386 169831.1 24
67.0416 117835.2 16
68.0495 127959.2 18
70.0651 4776605.5 678
71.0291 110341.3 15
71.0729 217659.8 30
72.0807 7037683 999
74.0151 192796.4 27
75.0229 2574997.5 365
76.0181 459394.9 65
76.0307 31422.9 4
77.0021 122854.1016 17
77.0385 211584.7 30
77.9974 27456.4 3
78.0338 412830 58
79.0179 39356.7 5
79.0415 25463.8 3
80.013 66296.2 9
80.0494 31070.3 4
81.0135 372768.8 52
82.0087 22960.3 3
82.0213 36120.5 5
82.0651 119620.1 16
83.0291 894933.1 127
83.0603 74537.3 10
84.0369 91068.4 12
85.076 166688.4 23
87.0229 188498.4 26
88.0182 452602.9 64
88.0308 213421.3 30
89.0386 1618359.8 229
90.0338 198055.5 28
90.0464 76316.5 10
91.0543 78211.3 11
92.0257 25229.7 3
92.0495 164341.3 23
93.0135 30166 4
93.0336 25207.6 3
94.0213 221898.4 31
95.0292 605471.1 85
95.0491 379642.3 53
96.0244 331269.4 47
96.0369 177641.7 25
96.0444 403865.6 57
97.0323 29691.1 4
97.0448 26417.6 3
98.0401 134987.2 19
99.0105 20186.8 2
99.0229 32532.2 4
100.0181 387512.4 55
101.0386 181891.8 25
102.0338 1267550.2 179
102.0463 188085.25 26
103.0179 94837.4 13
103.0289 29525 4
103.0417 27565.3 3
103.0542 331450.4 47
104.0131 250436.6 35
104.0494 237581.1 33
105.0136 26541.4 3
105.0448 277598.1 39
106.0287 66944.5 9
107.0292 2979720.2 422
108.0244 409105.9 58
108.0369 544009.4 77
109.0448 2205453.2 313
110.0402 168564.2 23
111.0241 21402.7 3
112.0182 36385 5
112.0318 18092.8 2
113.0396 771303.3 109
114.0344 613670.75 87
115.0417 733650.1 104
116.0494 669518.6 95
117.0448 83095.3 11
117.0573 161645.9 22
118.0287 68924.1 9
119.0164 24177.9 3
119.0491 119771.2 17
120.0245 143518.1 20
120.037 97883.8 13
120.0444 344892.6 48
121.0323 288904.1 41
121.0396 93167.7 13
121.0444 124227.5 17
122.04 5015097 711
123.0241 196703.2 27
123.0353 1828948.1 259
124.0192 125185.3 17
124.0556 17514.9 2
126.0347 164816 23
127.0291 74299.9 10
128.0495 548805.3 77
129.0447 1333208.6 189
129.0572 225396.1 31
130.0288 271230.2 38
130.04 570941.1 81
130.0652 282098.2 40
131.029 74458.7 10
131.0603 21121.5 2
132.0244 724115.8 102
132.0443 147405.3 20
133.0322 33711 4
133.0448 310673.1 44
134.0401 848948.9 120
134.06 145306.6 20
135.024 165223.1 23
135.0478 1635714.2 232
136.0557 713693.5 101
137.0272 33544.5 4
138.0349 136582.8 19
140.027 25170 3
140.0494 274961.3 39
141.0446 84307.7 11
142.0289 124831.2 17
142.0528 138784.1 19
143.024 23260.2 3
143.0366 225153.8 31
144.0445 250109.4 35
144.0557 36192.1 5
145.0397 35476.5 5
146.0399 182439.6 25
147.024 33104.1 4
147.0353 552074.8 78
147.0476 130156 18
148.0195 149621.6 21
148.0308 219593.4 31
148.0557 1009339.9 143
149.0269 33461.8 4
149.0397 22586.6 3
149.051 138870.8 19
150.035 438355.1 62
151.0302 26573.8 3
151.0428 85340.4 12
152.0506 91861.2 13
153.0452 32403.3 4
154.0399 100971 14
155.0604 253055 35
156.0443 40355.3 5
156.0682 126847.5 18
157.0397 207197.8 29
157.0521 68617.9 9
158.0237 188596.1 26
158.0401 99093 14
158.06 103545 14
159.0353 81049.7 11
159.0482 63405.6 9
159.0549 25905.5 3
160.0557 74939.7 10
161.0515 28067.4 3
162.0349 193069.1 27
163.0301 108662.2 15
163.0428 417927.2 59
164.0506 251574.5 35
165.0462 19681.6 2
166.0296 24713.8 3
167.0605 27042.7 3
171.0553 39784.9 5
173.0509 15983.8 2
174.0348 64617.8 9
175.03 41226.9 5
175.0429 20484.6 2
176.038 74217.9 10
176.0507 119416 16
179.0375 33078.4 4
182.0713 64814.8 9
183.0548 19072.2 2
184.0625 23047.8 3
187.0303 73879.4 10
187.0663 18967.6 2
189.0458 166450 23
190.0295 38509.4 5
190.0535 23413.8 3
191.038 37388.3 5
192.0455 66795.2 9
204.046 63724.7 9
205.0405 24455.7 3
//
