ACCESSION: MSBNK-Eawag-EQ368906
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-9800000000-53b4c277a884f24dce27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
52.0181 C3H2N+ 1 52.0182 -1.26
53.0022 C3HO+ 1 53.0022 0.17
54.0339 C3H4N+ 1 54.0338 1.19
55.0179 C3H3O+ 1 55.0178 0.34
55.0416 C3H5N+ 1 55.0417 -1.65
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 0.16
58.0651 C3H8N+ 1 58.0651 -0.27
65.0386 C5H5+ 2 65.0386 0.67
67.0416 C4H5N+ 1 67.0417 -0.75
68.0494 C4H6N+ 1 68.0495 -0.38
69.0573 C4H7N+ 1 69.0573 0.57
70.0651 C4H8N+ 1 70.0651 -0.22
71.0729 C4H9N+ 1 71.073 -0.15
72.0807 C4H10N+ 1 72.0808 -0.5
75.0229 C6H3+ 2 75.0229 -0.75
78.0338 C5H4N+ 2 78.0338 -0.33
82.0651 C5H8N+ 2 82.0651 -0.56
83.029 C5H4F+ 1 83.0292 -1.26
83.0603 C4H7N2+ 1 83.0604 -1.38
85.076 C4H9N2+ 1 85.076 -0.41
88.0182 C6H2N+ 2 88.0182 0.51
89.0385 C7H5+ 2 89.0386 -0.41
90.0338 C6H4N+ 2 90.0338 -0.62
92.0494 C6H6N+ 2 92.0495 -0.39
95.0291 C6H4F+ 1 95.0292 -0.58
95.0492 C6H7O+ 2 95.0491 0.2
96.0245 C5H3FN+ 1 96.0244 0.48
96.0368 C6H5F+ 1 96.037 -1.46
96.0444 C5H6NO+ 2 96.0444 -0.21
97.076 C5H9N2+ 1 97.076 -0.56
98.0839 C5H10N2+ 1 98.0838 0.41
101.0385 C3H4FN3+ 2 101.0384 0.92
102.0338 C7H4N+ 2 102.0338 -0.15
103.0543 C8H7+ 2 103.0542 0.32
104.0131 C6H2NO+ 2 104.0131 0.19
104.0494 C7H6N+ 2 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.71
107.0291 C7H4F+ 1 107.0292 -0.14
108.0243 C6H3FN+ 1 108.0244 -0.5
108.037 C7H5F+ 1 108.037 0
109.0448 C7H6F+ 1 109.0448 0.23
110.0402 C6H5FN+ 1 110.0401 0.97
113.0398 C6H6FO+ 1 113.0397 0.54
114.0342 C8H4N+ 1 114.0338 3.46
115.0417 C8H5N+ 2 115.0417 0.17
116.0494 C8H6N+ 2 116.0495 -0.31
117.0573 C8H7N+ 2 117.0573 -0.35
118.0289 C7H4NO+ 2 118.0287 1.02
119.0491 C8H7O+ 2 119.0491 -0.26
120.0444 C7H6NO+ 2 120.0444 -0.17
121.0323 C7H4FN+ 1 121.0322 0.67
121.0394 C6H5N2O+ 1 121.0396 -2.06
121.0448 C8H6F+ 1 121.0448 0.13
122.0401 C7H5FN+ 1 122.0401 0.05
123.0239 C7H4FO+ 1 123.0241 -1.3
123.0353 C6H4FN2+ 1 123.0353 -0.1
124.0192 C6H3FNO+ 1 124.0193 -0.71
124.0557 C7H7FN+ 1 124.0557 -0.19
126.0347 C6H5FNO+ 1 126.035 -2.45
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 0.38
130.04 C7H4N3+ 1 130.04 0.28
130.0652 C9H8N+ 2 130.0651 0.42
132.0244 C8H3FN+ 1 132.0244 -0.03
132.0445 C8H6NO+ 2 132.0444 1.06
133.0448 C9H6F+ 1 133.0448 -0.04
134.04 C8H5FN+ 1 134.0401 -0.18
134.06 C8H8NO+ 2 134.06 -0.38
135.0241 C8H4FO+ 1 135.0241 0.23
135.0478 C8H6FN+ 1 135.0479 -0.36
136.0557 C8H7FN+ 1 136.0557 0.27
137.0511 C7H6FN2+ 1 137.051 1.22
138.035 C7H5FNO+ 1 138.035 0.23
140.0495 C10H6N+ 2 140.0495 0.25
142.0289 C9H4NO+ 2 142.0287 1.13
142.0526 C9H6N2+ 1 142.0525 0.43
143.0241 C8H3N2O+ 1 143.024 0.64
143.0366 C9H5NO+ 2 143.0366 0.24
143.0603 C9H7N2+ 1 143.0604 -0.52
144.0444 C9H6NO+ 2 144.0444 0.21
144.0557 C8H6N3+ 1 144.0556 0.74
146.0401 C9H5FN+ 1 146.0401 0.45
147.0353 C8H4FN2+ 1 147.0353 0.19
147.0479 C9H6FN+ 1 147.0479 0.48
148.0192 C8H3FNO+ 1 148.0193 -1.07
148.0557 C9H7FN+ 1 148.0557 -0.16
149.0273 C8H4FNO+ 1 149.0271 1.25
149.0401 C9H6FO+ 1 149.0397 2.75
149.051 C8H6FN2+ 1 149.051 0.38
150.035 C8H5FNO+ 1 150.035 0.14
151.0302 C7H4FN2O+ 1 151.0302 -0.38
151.0429 C8H6FNO+ 1 151.0428 0.9
152.0506 C8H7FNO+ 1 152.0506 -0.06
155.0607 C10H7N2+ 1 155.0604 1.9
156.0443 C10H6NO+ 2 156.0444 -0.39
156.0681 C10H8N2+ 1 156.0682 -0.57
157.0397 C9H5N2O+ 1 157.0396 0.45
157.052 C5H6FN4O+ 2 157.052 0.16
158.0237 C9H4NO2+ 2 158.0237 0.16
158.0401 C10H5FN+ 1 158.0401 0.36
158.06 C10H8NO+ 2 158.06 0
159.0354 C9H4FN2+ 1 159.0353 0.74
159.0549 C9H7N2O+ 1 159.0553 -2.32
160.0556 C10H7FN+ 1 160.0557 -0.77
161.0515 C9H6FN2+ 1 161.051 3.15
162.035 C9H5FNO+ 1 162.035 0.01
163.0304 C8H4FN2O+ 1 163.0302 1
163.0428 C9H6FNO+ 1 163.0428 -0.21
163.0664 C9H8FN2+ 1 163.0666 -1
164.0506 C9H7FNO+ 1 164.0506 -0.17
165.0459 C8H6FN2O+ 1 165.0459 -0.11
167.0605 C11H7N2+ 1 167.0604 0.51
171.0552 C10H7N2O+ 1 171.0553 -0.64
173.0507 C10H6FN2+ 1 173.051 -1.46
174.0351 C10H5FNO+ 1 174.035 0.7
175.0302 C9H4FN2O+ 1 175.0302 0.07
175.0429 C10H6FNO+ 1 175.0428 0.38
176.0387 C9H5FN2O+ 1 176.038 3.62
176.0506 C10H7FNO+ 1 176.0506 0.01
177.0466 C9H6FN2O+ 1 177.0459 4.08
177.0584 C10H8FNO+ 1 177.0584 -0.13
178.0299 C9H5FNO2+ 1 178.0299 -0.07
178.0662 C10H9FNO+ 1 178.0663 -0.38
179.0252 C8H4FN2O2+ 1 179.0251 0.27
179.0376 C9H6FNO2+ 1 179.0377 -0.44
180.0455 C9H7FNO2+ 1 180.0455 -0.07
182.0713 C11H8N3+ 1 182.0713 0.36
183.0556 C11H7N2O+ 2 183.0553 1.53
184.0631 C11H8N2O+ 1 184.0631 -0.13
185.0346 C10H5N2O2+ 1 185.0346 0.36
185.0707 C11H9N2O+ 1 185.0709 -1.29
186.0347 C11H5FNO+ 2 186.035 -1.34
187.0307 C10H4FN2O+ 1 187.0302 2.53
187.0666 C11H8FN2+ 1 187.0666 -0.28
188.0507 C11H7FNO+ 1 188.0506 0.38
189.0462 C10H6FN2O+ 1 189.0459 1.55
190.0301 C10H5FNO2+ 1 190.0299 0.93
190.0536 C10H7FN2O+ 1 190.0537 -0.75
191.0376 C10H6FNO2+ 1 191.0377 -0.46
192.0454 C10H7FNO2+ 1 192.0455 -0.54
193.0172 C9H4FNO3+ 1 193.017 1.39
198.0665 C11H8N3O+ 2 198.0662 1.37
201.0456 C14H5N2+ 2 201.0447 4.4
203.0252 C10H4FN2O2+ 1 203.0251 0.14
204.0333 C10H5FN2O2+ 1 204.033 1.44
204.0456 C11H7FNO2+ 1 204.0455 0.43
205.0409 C10H6FN2O2+ 1 205.0408 0.48
205.0533 C11H8FNO2+ 1 205.0534 -0.04
206.0615 C11H9FNO2+ 1 206.0612 1.54
208.0401 C10H7FNO3+ 3 208.0404 -1.82
211.0739 C12H9N3O+ 1 211.074 -0.73
215.0616 C12H8FN2O+ 1 215.0615 0.48
216.0463 C12H7FNO2+ 1 216.0455 3.5
218.0247 C11H5FNO3+ 2 218.0248 -0.68
218.049 C11H7FN2O2+ 1 218.0486 1.8
231.0199 C11H4FN2O3+ 2 231.02 -0.55
231.057 C12H8FN2O2+ 1 231.0564 2.24
231.0803 C12H10FN3O+ 2 231.0802 0.17
236.0354 C11H7FNO4+ 2 236.0354 -0.01
248.0348 C12H7FNO4+ 3 248.0354 -2.43
249.031 C11H6FN2O4+ 2 249.0306 1.48
262.0387 C12H7FN2O4+ 1 262.0384 0.82
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
51.0229 28126 1
52.0181 27877.4 1
53.0022 121513 4
54.0339 65212.4 2
55.0179 31118.7 1
55.0416 70682.2 2
56.0495 2814534 105
57.0573 2497298 93
58.0651 526724.2 19
65.0386 41262.4 1
67.0416 76374.3 2
68.0494 111876.7 4
69.0573 71219.7 2
70.0651 10358122 388
71.0729 350919.9 13
72.0807 26610560 999
75.0229 212757.2 7
78.0338 140178.8 5
82.0651 243363.2 9
83.029 149604.5 5
83.0603 33275.9 1
85.076 439378.8 16
88.0182 117996.5 4
89.0385 478298.4 17
90.0338 38393.1 1
92.0494 154195.8 5
95.0291 87982 3
95.0492 79912.4 3
96.0245 34262.1 1
96.0368 33185.3 1
96.0444 88887 3
97.076 66602.9 2
98.0839 43707.7 1
101.0385 28092.7 1
102.0338 471882.2 17
103.0543 401703.2 15
104.0131 38858.7 1
104.0494 154385.8 5
105.0447 41890.8 1
107.0291 743728.2 27
108.0243 130736.3 4
108.037 91118.2 3
109.0448 1275744.4 47
110.0402 78406 2
113.0398 170314.4 6
114.0342 141147.2 5
115.0417 163118.3 6
116.0494 716921.2 26
117.0573 110080.3 4
118.0289 29026.2 1
119.0491 38148.8 1
120.0444 227042 8
121.0323 126351.8 4
121.0394 29036.2 1
121.0448 38738.4 1
122.0401 6062682 227
123.0239 100979.6 3
123.0353 398208.5 14
124.0192 76305.5 2
124.0557 43233.5 1
126.0347 32313.7 1
128.0495 620673.2 23
129.0447 1496445 56
129.0572 172543.5 6
130.0288 511484 19
130.04 237456.5 8
130.0652 743351 27
132.0244 222680.3 8
132.0445 112212.1 4
133.0448 223955.2 8
134.04 917800.4 34
134.06 283069.5 10
135.0241 142354 5
135.0478 984201.1 36
136.0557 1891775 71
137.0511 29504.6 1
138.035 316917.1 11
140.0495 278544.1 10
142.0289 41896.3 1
142.0526 113280.2 4
143.0241 32339.8 1
143.0366 267608.2 10
143.0603 96290.4 3
144.0444 496965.4 18
144.0557 98628.3 3
146.0401 215638.1 8
147.0353 422140.7 15
147.0479 204381.9 7
148.0192 137990 5
148.0557 1392715.2 52
149.0273 63552.4 2
149.0401 37235 1
149.051 406446.9 15
150.035 1139219.9 42
151.0302 96044.9 3
151.0429 114044.5 4
152.0506 97564.4 3
155.0607 159521.4 5
156.0443 158718.5 5
156.0681 148636.9 5
157.0397 1798416.1 67
157.052 168148.2 6
158.0237 838071.2 31
158.0401 83002.1 3
158.06 540291.1 20
159.0354 253970.9 9
159.0549 39912.8 1
160.0556 142181.2 5
161.0515 32241.8 1
162.035 548584.1 20
163.0304 457430.3 17
163.0428 959494.7 36
163.0664 78301.2 2
164.0506 1528326.1 57
165.0459 29142.1 1
167.0605 77723.1 2
171.0552 366153.9 13
173.0507 123449 4
174.0351 324578.5 12
175.0302 116726 4
175.0429 64968.1 2
176.0387 149797.5 5
176.0506 665015.8 24
177.0466 126987.2 4
177.0584 225906.4 8
178.0299 696483.2 26
178.0662 40759.8 1
179.0252 99955.4 3
179.0376 28085.2 1
180.0455 202445.8 7
182.0713 28288.9 1
183.0556 121856.5 4
184.0631 161446.1 6
185.0346 326077 12
185.0707 163591.2 6
186.0347 91267.7 3
187.0307 131368.4 4
187.0666 37071.3 1
188.0507 215895.6 8
189.0462 189861.1 7
190.0301 131355.9 4
190.0536 302366.8 11
191.0376 470791.4 17
192.0454 697485.5 26
193.0172 151210.5 5
198.0665 38243 1
201.0456 30955.3 1
203.0252 213153.5 8
204.0333 78016.2 2
204.0456 679490.8 25
205.0409 752294.3 28
205.0533 150739.1 5
206.0615 70590.1 2
208.0401 27338 1
211.0739 68548.1 2
215.0616 108581.1 4
216.0463 37907.1 1
218.0247 34074.8 1
218.049 36650.7 1
231.0199 97502.5 3
231.057 41093.2 1
231.0803 32086.6 1
236.0354 74408.4 2
248.0348 27890.5 1
249.031 160729.2 6
262.0387 69979.3 2
//
