ACCESSION: MSBNK-Eawag-EQ368905
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9410000000-7d5850dc02949a2ec321
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 0.16
58.0651 C3H8N+ 1 58.0651 -0.1
68.0495 C4H6N+ 1 68.0495 -0.08
69.0573 C4H7N+ 1 69.0573 0.43
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.15
72.0807 C4H10N+ 1 72.0808 -0.63
82.0651 C5H8N+ 2 82.0651 -0.43
84.0807 C5H10N+ 2 84.0808 -0.54
85.076 C4H9N2+ 1 85.076 -0.53
89.0385 C7H5+ 2 89.0386 -0.64
102.0338 C7H4N+ 2 102.0338 -0.64
103.0542 C8H7+ 2 103.0542 -0.74
107.0292 C7H4F+ 1 107.0292 -0.04
109.0449 C7H6F+ 1 109.0448 0.69
116.0494 C8H6N+ 2 116.0495 -0.31
122.0401 C7H5FN+ 1 122.0401 0.05
123.0352 C6H4FN2+ 1 123.0353 -0.67
128.0494 C9H6N+ 2 128.0495 -0.67
129.0447 C8H5N2+ 1 129.0447 -0.19
130.04 C7H4N3+ 1 130.04 0.51
130.0651 C9H8N+ 2 130.0651 0.19
132.0243 C8H3FN+ 1 132.0244 -0.48
133.0447 C9H6F+ 1 133.0448 -1.01
134.0401 C8H5FN+ 1 134.0401 0.27
134.06 C8H8NO+ 2 134.06 -0.3
135.0239 C8H4FO+ 1 135.0241 -1.55
135.048 C8H6FN+ 1 135.0479 0.68
136.0557 C8H7FN+ 1 136.0557 0.34
138.035 C7H5FNO+ 1 138.035 0.01
140.0492 C5H5FN4+ 2 140.0493 -0.33
143.0602 C9H7N2+ 1 143.0604 -1.29
144.0444 C9H6NO+ 2 144.0444 0.28
146.0398 C9H5FN+ 1 146.0401 -1.74
147.0353 C8H4FN2+ 1 147.0353 -0.09
147.0476 C9H6FN+ 1 147.0479 -1.76
148.0557 C9H7FN+ 1 148.0557 0.04
149.051 C8H6FN2+ 1 149.051 0.58
150.0351 C8H5FNO+ 1 150.035 0.54
151.0428 C8H6FNO+ 1 151.0428 0.11
153.0456 C7H6FN2O+ 1 153.0459 -1.68
155.0602 C10H7N2+ 1 155.0604 -1.32
156.0444 C10H6NO+ 2 156.0444 -0.07
156.068 C10H8N2+ 1 156.0682 -1.28
157.0397 C9H5N2O+ 1 157.0396 0.26
158.0237 C9H4NO2+ 2 158.0237 0.16
158.0601 C10H8NO+ 2 158.06 0.5
159.0355 C9H4FN2+ 1 159.0353 0.99
160.0557 C10H7FN+ 1 160.0557 -0.34
162.0351 C9H5FNO+ 1 162.035 0.5
163.0303 C8H4FN2O+ 1 163.0302 0.51
163.0426 C9H6FNO+ 1 163.0428 -1
164.0506 C9H7FNO+ 1 164.0506 0.01
165.0456 C8H6FN2O+ 1 165.0459 -1.8
167.0601 C11H7N2+ 1 167.0604 -1.34
169.0757 C11H9N2+ 1 169.076 -2.04
171.0554 C10H7N2O+ 1 171.0553 0.41
173.0507 C10H6FN2+ 1 173.051 -1.58
174.0351 C10H5FNO+ 1 174.035 0.81
175.0299 C9H4FN2O+ 2 175.0302 -1.93
175.0426 C10H6FNO+ 1 175.0428 -1.28
175.0499 C9H7N2O2+ 1 175.0502 -1.56
176.0506 C10H7FNO+ 1 176.0506 0.18
177.0462 C9H6FN2O+ 1 177.0459 2.05
177.0584 C10H8FNO+ 1 177.0584 -0.47
178.0299 C9H5FNO2+ 1 178.0299 0.21
178.066 C10H9FNO+ 1 178.0663 -1.4
179.0254 C8H4FN2O2+ 1 179.0251 1.61
179.0373 C9H6FNO2+ 3 179.0377 -2.56
180.0456 C9H7FNO2+ 1 180.0455 0.26
183.0555 C11H7N2O+ 1 183.0553 0.93
184.0633 C11H8N2O+ 2 184.0631 1.23
185.0347 C10H5N2O2+ 1 185.0346 0.63
185.0711 C11H9N2O+ 1 185.0709 0.76
186.0348 C11H5FNO+ 1 186.035 -1.12
186.0547 C6H7FN4O2+ 2 186.0548 -0.51
187.0298 C10H4FN2O+ 2 187.0302 -2.18
187.0664 C11H8FN2+ 1 187.0666 -1.24
188.0506 C11H7FNO+ 1 188.0506 -0.05
189.0458 C10H6FN2O+ 1 189.0459 -0.57
190.0295 C10H5FNO2+ 3 190.0299 -2.12
190.0537 C10H7FN2O+ 1 190.0537 -0.12
191.0377 C10H6FNO2+ 1 191.0377 -0.15
191.0612 C10H8FN2O+ 2 191.0615 -1.56
192.0455 C10H7FNO2+ 1 192.0455 -0.12
193.0171 C9H4FNO3+ 1 193.017 0.82
198.0657 C11H8N3O+ 1 198.0662 -2.47
203.025 C10H4FN2O2+ 1 203.0251 -0.4
204.0332 C10H5FN2O2+ 1 204.033 0.99
204.0457 C11H7FNO2+ 1 204.0455 0.67
205.0404 C10H6FN2O2+ 2 205.0408 -1.81
205.0528 C11H8FNO2+ 3 205.0534 -2.87
206.0242 C10H5FNO3+ 3 206.0248 -2.95
206.0613 C11H9FNO2+ 1 206.0612 0.57
211.0739 C12H9N3O+ 1 211.074 -0.58
212.0578 C12H8N2O2+ 1 212.058 -1.08
213.0661 C12H9N2O2+ 2 213.0659 0.97
215.0615 C12H8FN2O+ 1 215.0615 0.06
216.0452 C12H7FNO2+ 3 216.0455 -1.5
218.0241 C11H5FNO3+ 3 218.0248 -3.15
218.0485 C11H7FN2O2+ 2 218.0486 -0.58
219.0561 C11H8FN2O2+ 2 219.0564 -1.38
231.02 C11H4FN2O3+ 2 231.02 -0.33
231.0563 C12H8FN2O2+ 2 231.0564 -0.44
231.0803 C12H10FN3O+ 3 231.0802 0.04
236.0352 C11H7FNO4+ 2 236.0354 -0.52
244.0509 C12H7FN3O2+ 3 244.0517 -3.12
248.035 C12H7FNO4+ 3 248.0354 -1.66
249.0307 C11H6FN2O4+ 1 249.0306 0.52
254.0554 C13H8N3O3+ 1 254.056 -2.31
259.0504 C16H7N2O2+ 2 259.0502 0.6
272.0466 C13H7FN3O3+ 3 272.0466 0.05
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
56.0495 2271845.8 48
57.0573 2340599.2 49
58.0651 415647.2 8
68.0495 137073.4 2
69.0573 89382.9 1
70.0651 13968082 296
71.0729 417630 8
72.0807 47080132 999
82.0651 312679.1 6
84.0807 80118.2 1
85.076 565030.6 11
89.0385 90578.8 1
102.0338 81922.5 1
103.0542 186925.5 3
107.0292 202813.9 4
109.0449 425977.3 9
116.0494 318705.4 6
122.0401 3366425.8 71
123.0352 97226.9 2
128.0494 245013.5 5
129.0447 784157.9 16
130.04 64841.8 1
130.0651 639658.6 13
132.0243 77593 1
133.0447 125097.2 2
134.0401 450498.4 9
134.06 189694.9 4
135.0239 76416.4 1
135.048 316994.9 6
136.0557 1567955.5 33
138.035 282187.8 5
140.0492 84907.2 1
143.0602 74210.8 1
144.0444 380015.4 8
146.0398 85505.7 1
147.0353 98553.8 2
147.0476 97949.7 2
148.0557 1119943.2 23
149.051 362844.3 7
150.0351 961254.1 20
151.0428 67588.3 1
153.0456 78842.7 1
155.0602 95338.4 2
156.0444 150674.1 3
156.068 107377.1 2
157.0397 2644417.2 56
158.0237 584804.5 12
158.0601 706672.9 14
159.0355 175417.9 3
160.0557 179886.7 3
162.0351 647340 13
163.0303 373319.8 7
163.0426 540145.6 11
164.0506 2839202.5 60
165.0456 85275.1 1
167.0601 75255.7 1
169.0757 105494.2 2
171.0554 511098.5 10
173.0507 137826.9 2
174.0351 207804.6 4
175.0299 79844.5 1
175.0426 69411.8 1
175.0499 60614.9 1
176.0506 798206.9 16
177.0462 137671.7 2
177.0584 250822.9 5
178.0299 1259581.6 26
178.066 123262.2 2
179.0254 187771.7 3
179.0373 102595.9 2
180.0456 205961.7 4
183.0555 136540.3 2
184.0633 128979 2
185.0347 851873.4 18
185.0711 402589.9 8
186.0348 67692.1 1
186.0547 175455.4 3
187.0298 124640.3 2
187.0664 74335.6 1
188.0506 255959.6 5
189.0458 182981.8 3
190.0295 106346.2 2
190.0537 324571.8 6
191.0377 719826.5 15
191.0612 127138.6 2
192.0455 1602057.9 33
193.0171 383480.3 8
198.0657 106957.3 2
203.025 264903.6 5
204.0332 87680.9 1
204.0457 1632793.8 34
205.0404 2751410.2 58
205.0528 535072.7 11
206.0242 71440.2 1
206.0613 439128.8 9
211.0739 140554 2
212.0578 116533 2
213.0661 273151.9 5
215.0615 184565.5 3
216.0452 131549.1 2
218.0241 81227.3 1
218.0485 164557.5 3
219.0561 121710.7 2
231.02 270314 5
231.0563 223877.9 4
231.0803 211314.8 4
236.0352 201920.2 4
244.0509 96809.9 2
248.035 83707.9 1
249.0307 400272 8
254.0554 75559 1
259.0504 82222.8 1
272.0466 421475.8 8
//