ACCESSION: MSBNK-Eawag-EQ368909
RECORD_TITLE: Marbofloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-056r-9200000000-6c8fabe0456090287dfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
55.0417 C3H5N+ 1 55.0417 0.53
56.0495 C3H6N+ 1 56.0495 0.08
57.0135 C3H2F+ 1 57.0135 -0.08
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.44
59.0291 C3H4F+ 1 59.0292 -0.25
61.0073 C5H+ 2 61.0073 -0.27
62.0151 C5H2+ 2 62.0151 -0.02
63.0229 C5H3+ 2 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 2 64.0308 -0.34
65.0022 C4HO+ 1 65.0022 -0.48
65.0259 C4H3N+ 1 65.026 -1.24
65.0386 C5H5+ 2 65.0386 0.21
67.0416 C4H5N+ 1 67.0417 -0.46
68.0056 C4HF+ 1 68.0057 -0.88
68.0495 C4H6N+ 1 68.0495 0.06
69.0135 C4H2F+ 1 69.0135 -0.65
70.0213 C4H3F+ 1 70.0213 -0.42
70.0651 C4H8N+ 1 70.0651 -0.22
71.0291 C4H4F+ 1 71.0292 -0.35
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -0.77
73.0085 C3H2FO+ 1 73.0084 1.11
74.0151 C6H2+ 2 74.0151 -0.43
75.0229 C6H3+ 2 75.0229 -0.62
76.0181 C5H2N+ 2 76.0182 -0.73
77.0021 C5HO+ 2 77.0022 -1.18
77.0385 C6H5+ 2 77.0386 -0.73
77.9974 C4NO+ 1 77.9974 -0.39
78.0338 C5H4N+ 2 78.0338 -0.58
79.0178 C5H3O+ 2 79.0178 -0.77
79.0415 FH4N4+ 2 79.0415 1
80.0494 C5H6N+ 2 80.0495 -1.07
81.0135 C5H2F+ 1 81.0135 -0.06
82.0087 C4HFN+ 1 82.0088 -0.41
82.0213 C5H3F+ 1 82.0213 -0.12
83.0291 C5H4F+ 1 83.0292 -0.54
84.0371 C5H5F+ 1 84.037 1.07
85.0759 C4H9N2+ 1 85.076 -1
86.015 C7H2+ 2 86.0151 -0.71
87.0104 C6HN+ 2 87.0104 0.22
87.0229 C7H3+ 2 87.0229 0.04
88.0182 C6H2N+ 2 88.0182 -0.06
88.0307 C7H4+ 2 88.0308 -0.13
89.0386 C7H5+ 2 89.0386 -0.07
90.0338 C6H4N+ 2 90.0338 -0.17
90.0464 C7H6+ 2 90.0464 -0.35
91.0544 C7H7+ 2 91.0542 2.34
93.0136 C6H2F+ 1 93.0135 0.59
94.0213 C6H3F+ 1 94.0213 0.22
95.0292 C6H4F+ 1 95.0292 -0.05
95.0491 C6H7O+ 2 95.0491 -0.22
96.0244 C5H3FN+ 1 96.0244 0.17
96.037 C6H5F+ 1 96.037 0.11
96.0444 C5H6NO+ 2 96.0444 0.52
97.0323 C5H4FN+ 1 97.0322 0.22
98.0151 C8H2+ 2 98.0151 -0.32
98.04 C5H5FN+ 1 98.0401 -0.45
99.0104 C7HN+ 2 99.0104 0.3
99.0229 C8H3+ 2 99.0229 0.24
100.0182 C7H2N+ 2 100.0182 -0.25
101.0259 C7H3N+ 2 101.026 -0.8
101.0386 C8H5+ 2 101.0386 0.33
102.0338 C7H4N+ 2 102.0338 0.14
102.0464 C8H6+ 2 102.0464 -0.11
103.0289 C6H3N2+ 1 103.0291 -1.21
103.0416 C7H5N+ 2 103.0417 -0.68
104.0494 C7H6N+ 2 104.0495 -0.63
105.0135 C7H2F+ 1 105.0135 -0.33
105.0447 C6H5N2+ 1 105.0447 0.05
106.0087 C6HFN+ 1 106.0088 -0.32
106.0214 C7H3F+ 1 106.0213 0.57
106.0289 C6H4NO+ 2 106.0287 1.22
107.0292 C7H4F+ 1 107.0292 -0.04
108.0244 C6H3FN+ 1 108.0244 -0.13
108.037 C7H5F+ 1 108.037 0
109.0322 C6H4FN+ 1 109.0322 -0.54
109.0448 C7H6F+ 1 109.0448 -0.04
112.0182 C8H2N+ 2 112.0182 -0.05
112.0315 C6H5FO+ 1 112.0319 -3.88
113.0396 C6H6FO+ 1 113.0397 -1.23
114.0342 C8H4N+ 2 114.0338 2.93
115.0417 C8H5N+ 2 115.0417 0.52
116.0495 C8H6N+ 2 116.0495 0.3
117.057 C3H6FN4+ 2 117.0571 -1.03
118.0287 C7H4NO+ 2 118.0287 -0.59
119.0167 C7H2FN+ 1 119.0166 1.02
119.0493 C8H7O+ 2 119.0491 1.59
120.0243 C7H3FN+ 1 120.0244 -0.45
120.037 C8H5F+ 1 120.037 -0.08
120.0443 C7H6NO+ 2 120.0444 -0.42
121.0323 C7H4FN+ 1 121.0322 0.42
122.04 C7H5FN+ 1 122.0401 -0.36
123.0353 C6H4FN2+ 1 123.0353 -0.1
126.0345 C6H5FNO+ 1 126.035 -3.72
127.029 C8H3N2+ 1 127.0291 -0.43
127.0416 C9H5N+ 2 127.0417 -0.24
128.0494 C9H6N+ 2 128.0495 -0.67
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0398 C7H4N3+ 1 130.04 -1.18
131.0291 C9H4F+ 1 131.0292 -0.57
132.0245 C8H3FN+ 1 132.0244 1.03
133.0447 C9H6F+ 1 133.0448 -1.01
134.04 C8H5FN+ 1 134.0401 -0.4
135.0479 C8H6FN+ 1 135.0479 -0.14
138.0344 C7H5FNO+ 2 138.035 -3.83
140.0266 C7H5FO2+ 1 140.0268 -1.35
140.0495 C10H6N+ 2 140.0495 0.46
146.0401 C9H5FN+ 1 146.0401 0.45
147.0353 C8H4FN2+ 1 147.0353 0.32
148.0555 C9H7FN+ 1 148.0557 -1.24
154.0399 C9H4N3+ 1 154.04 -0.67
155.0602 C10H7N2+ 1 155.0604 -1.06
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.0151 688587.1 92
51.023 1011160.6 135
52.0182 291681.1 39
53.0022 858722.4 115
53.0386 142533 19
54.0339 140180.9 18
55.0417 38124.2 5
56.0495 2248143.5 302
57.0135 2428280.2 326
57.0573 301052.6 40
58.0651 198604.2 26
59.0291 133655.2 17
61.0073 560715.4 75
62.0151 1131434.5 152
63.0229 2201037.2 295
64.0182 214566.4 28
64.0307 24961.9 3
65.0022 98579.9 13
65.0259 29971.3 4
65.0386 102115.6 13
67.0416 39651.9 5
68.0056 201686.7 27
68.0495 84626.7 11
69.0135 406299 54
70.0213 249527.1 33
70.0651 423387.1 56
71.0291 130608.1 17
71.0729 37479.3 5
72.0807 305927.8 41
73.0085 23106 3
74.0151 3188157 428
75.0103 377158.1875 50
75.0229 7435220 999
76.0181 1943090.6 261
76.0306 129998.3125 17
77.0021 125508.9 16
77.0385 179861.8 24
77.9974 73165.3 9
78.0338 274768.4 36
79.0178 67976.2 9
79.0415 22962.1 3
80.0494 21974.3 2
81.0135 1801480.2 242
82.0087 267639.8 35
82.0213 149763.6 20
83.0291 1488742.5 200
84.0371 150814.5 20
85.0072 104815.2031 14
85.0759 18545.6 2
86.015 202270.5 27
87.0104 89098.6 11
87.0229 465256.4 62
88.0182 595448.2 80
88.0307 401456 53
89.0386 1128022.2 151
90.0338 71767.1 9
90.0464 36118.4 4
91.0544 28687.8 3
93.0136 296010 39
94.0213 582035.6 78
95.0292 415072.2 55
95.0491 236785.3 31
96.0244 252118.9 33
96.037 153631.9 20
96.0444 118000.3 15
97.0323 23040.9 3
98.0151 184563 24
98.04 39417.2 5
99.0104 447975 60
99.0229 233316.2 31
100.0182 920455.1 123
101.0259 83187.2 11
101.0386 102479.9 13
102.0338 298396.6 40
102.0464 152771 20
103.0289 18574.9 2
103.0416 17921.4 2
104.0494 104210.4 14
105.0135 191545.4 25
105.0447 171906.5 23
106.0087 174925 23
106.0214 66591.8 8
106.0289 15390.6 2
107.0292 3138451.8 421
108.0244 144426.3 19
108.037 364735.5 49
109.0322 29154.9 3
109.0448 388074.9 52
112.0182 21242.6 2
112.0315 20053.9 2
113.0396 306911.9 41
114.0342 499194.5 67
115.0417 182281.8 24
116.0495 29228 3
117.057 22235.3 2
118.0287 89144.8 11
119.0167 32198.2 4
119.0493 31330.4 4
120.0243 26991.5 3
120.037 107034.2 14
120.0443 67658.2 9
121.0323 90669.6 12
122.04 381623.1 51
123.0353 747072 100
126.0345 32086 4
127.029 18408.5 2
127.0416 18962 2
128.0494 170683.8 22
129.0447 228442 30
130.0398 129723.5 17
131.0291 30937.4 4
132.0245 148148.6 19
133.0447 26911.1 3
134.04 107329.1 14
135.0479 299166.9 40
138.0344 18375.7 2
140.0266 24452.6 3
140.0495 21227.3 2
146.0401 33108.6 4
147.0353 30412.9 4
148.0555 74107.7 9
154.0399 22375.7 3
155.0602 32344.3 4
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