ACCESSION: MSBNK-Eawag-EQ368908
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-05di-9500000000-a4720551cd6269bf3188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.66
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.63
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -1.11
55.0417 C3H5N+ 1 55.0417 0.53
56.0495 C3H6N+ 1 56.0495 0.26
57.0135 C3H2F+ 1 57.0135 -0.08
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.27
59.0291 C3H4F+ 1 59.0292 -0.59
61.0073 C5H+ 2 61.0073 0.22
62.0151 C5H2+ 2 62.0151 -0.35
63.0229 C5H3+ 2 63.0229 -0.1
64.0181 C4H2N+ 1 64.0182 -1.49
64.0307 C5H4+ 2 64.0308 -0.49
65.0021 C4HO+ 1 65.0022 -0.79
65.026 C4H3N+ 1 65.026 0.45
65.0386 C5H5+ 2 65.0386 0.36
67.0416 C4H5N+ 1 67.0417 -1.05
68.0057 C4HF+ 1 68.0057 0
68.0495 C4H6N+ 1 68.0495 0.06
69.0135 C4H2F+ 1 69.0135 -0.5
70.0213 C4H3F+ 1 70.0213 0
70.0651 C4H8N+ 1 70.0651 -0.51
71.0291 C4H4F+ 1 71.0292 -0.21
71.0729 C4H9N+ 1 71.073 -0.99
72.0807 C4H10N+ 1 72.0808 -0.36
73.0083 C3H2FO+ 1 73.0084 -1.5
74.0151 C6H2+ 2 74.0151 -0.56
75.0229 C6H3+ 2 75.0229 -0.62
76.0181 C5H2N+ 2 76.0182 -0.73
76.0307 C6H4+ 2 76.0308 -1.2
77.0021 C5HO+ 2 77.0022 -0.92
77.0385 C6H5+ 2 77.0386 -0.6
77.9974 C4NO+ 1 77.9974 -0.9
78.0338 C5H4N+ 2 78.0338 -0.33
79.0179 C5H3O+ 2 79.0178 0.74
80.013 C4H2NO+ 1 80.0131 -1.5
81.0135 C5H2F+ 1 81.0135 -0.18
82.0088 C4HFN+ 1 82.0088 -0.04
82.0213 C5H3F+ 1 82.0213 0
82.0651 C5H8N+ 2 82.0651 -0.56
83.0291 C5H4F+ 1 83.0292 -0.54
84.037 C5H5F+ 1 84.037 0.6
85.0761 C4H9N2+ 1 85.076 0.77
86.0151 C7H2+ 2 86.0151 0.22
87.0105 C6HN+ 2 87.0104 1.26
87.0229 C7H3+ 2 87.0229 -0.07
88.0182 C6H2N+ 2 88.0182 0.28
88.0308 C7H4+ 2 88.0308 0.1
89.0386 C7H5+ 2 89.0386 -0.19
90.0339 C6H4N+ 2 90.0338 0.38
90.0464 C7H6+ 2 90.0464 0.2
91.0542 C7H7+ 2 91.0542 -0.29
92.0256 C6H4O+ 2 92.0257 -0.61
92.0493 CH5FN4+ 2 92.0493 0.59
93.0135 C6H2F+ 1 93.0135 0.06
93.0336 C6H5O+ 2 93.0335 1.38
94.0213 C6H3F+ 1 94.0213 0.11
95.0292 C6H4F+ 1 95.0292 0.06
95.0491 C6H7O+ 2 95.0491 -0.01
96.0244 C5H3FN+ 1 96.0244 -0.14
96.0371 C6H5F+ 1 96.037 0.94
96.0444 C5H6NO+ 2 96.0444 -0.21
97.0322 C5H4FN+ 1 97.0322 -0.81
97.045 C6H6F+ 1 97.0448 1.91
98.0152 C8H2+ 2 98.0151 0.8
98.04 C5H5FN+ 1 98.0401 -0.55
99.0104 C7HN+ 2 99.0104 0.8
99.023 C8H3+ 2 99.0229 0.94
100.0182 C7H2N+ 2 100.0182 -0.15
101.026 C7H3N+ 2 101.026 -0.3
101.0386 C8H5+ 2 101.0386 0.33
102.0338 C7H4N+ 2 102.0338 0.04
102.0465 C8H6+ 2 102.0464 0.87
103.0178 C7H3O+ 2 103.0178 -0.11
103.0291 C6H3N2+ 1 103.0291 0.34
103.0416 C7H5N+ 2 103.0417 -0.39
103.0543 C8H7+ 2 103.0542 0.32
104.0131 C6H2NO+ 2 104.0131 -0.1
104.0495 C7H6N+ 2 104.0495 0.52
105.0136 C7H2F+ 1 105.0135 0.72
105.0448 C6H5N2+ 1 105.0447 1
106.0087 C6HFN+ 1 106.0088 -0.41
106.0214 C7H3F+ 1 106.0213 0.47
106.029 C6H4NO+ 2 106.0287 2.17
107.0292 C7H4F+ 1 107.0292 -0.04
108.0244 C6H3FN+ 1 108.0244 -0.13
108.0369 C7H5F+ 1 108.037 -0.37
109.0323 C6H4FN+ 1 109.0322 0.56
109.0448 C7H6F+ 1 109.0448 0.14
110.04 C6H5FN+ 1 110.0401 -0.49
112.0318 C6H5FO+ 1 112.0319 -0.66
113.0396 C6H6FO+ 1 113.0397 -1.23
114.0343 C8H4N+ 1 114.0338 4.25
115.0416 C8H5N+ 2 115.0417 -0.09
116.0496 C8H6N+ 2 116.0495 0.99
117.0573 C8H7N+ 2 117.0573 0.25
119.0166 C7H2FN+ 1 119.0166 0.35
119.0493 C8H7O+ 2 119.0491 1.25
120.0244 C7H3FN+ 1 120.0244 -0.11
120.0371 C8H5F+ 1 120.037 0.92
120.0442 C2H5FN4O+ 2 120.0442 0.08
121.0322 C7H4FN+ 1 121.0322 -0.49
121.0402 C6H5N2O+ 2 121.0396 4.47
121.0446 C8H6F+ 1 121.0448 -1.61
122.04 C7H5FN+ 1 122.0401 -0.2
123.0353 C6H4FN2+ 1 123.0353 -0.02
124.0192 C6H3FNO+ 1 124.0193 -0.87
126.0345 C6H5FNO+ 1 126.035 -3.95
127.0289 C8H3N2+ 1 127.0291 -1.06
127.0416 C9H5N+ 2 127.0417 -0.56
128.0495 C9H6N+ 2 128.0495 0.35
129.0446 C8H5N2+ 1 129.0447 -0.66
129.0573 C9H7N+ 2 129.0573 0.07
130.0288 C8H4NO+ 2 130.0287 0.54
130.04 C7H4N3+ 1 130.04 0.36
130.0652 C9H8N+ 2 130.0651 0.65
131.0292 C9H4F+ 1 131.0292 0.12
132.0245 C8H3FN+ 1 132.0244 0.43
132.0445 C8H6NO+ 2 132.0444 0.91
133.0322 C8H4FN+ 1 133.0322 -0.07
133.0448 C9H6F+ 1 133.0448 -0.04
134.0401 C8H5FN+ 1 134.0401 0.05
134.0599 C3H7FN4O+ 2 134.0598 0.22
135.0478 C8H6FN+ 1 135.0479 -0.36
136.0558 C8H7FN+ 1 136.0557 0.56
137.0272 C7H4FNO+ 1 137.0271 0.71
138.0346 C7H5FNO+ 1 138.035 -2.38
140.0268 C7H5FO2+ 1 140.0268 -0.28
140.0495 C10H6N+ 2 140.0495 0.46
141.0449 C9H5N2+ 1 141.0447 1.46
142.0288 C9H4NO+ 2 142.0287 0.56
143.0366 C9H5NO+ 2 143.0366 0.24
146.0401 C9H5FN+ 1 146.0401 0.04
147.0353 C8H4FN2+ 1 147.0353 -0.02
147.0478 C9H6FN+ 1 147.0479 -0.74
148.0195 C8H3FNO+ 1 148.0193 1.23
148.0307 C12H4+ 2 148.0308 -0.08
148.0558 C9H7FN+ 1 148.0557 0.45
150.035 C8H5FNO+ 1 150.035 -0.06
152.0506 C8H7FNO+ 1 152.0506 -0.19
154.0398 C9H4N3+ 1 154.04 -0.87
155.0604 C10H7N2+ 1 155.0604 0.16
157.0396 C9H5N2O+ 1 157.0396 -0.31
158.0401 C10H5FN+ 1 158.0401 0.29
159.048 C10H6FN+ 1 159.0479 0.7
162.0346 C9H5FNO+ 2 162.035 -2.09
164.0504 C9H7FNO+ 1 164.0506 -1.33
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
50.0151 399998.7 64
51.023 682747.2 110
52.0182 193991.9 31
53.0022 863814.6 139
53.0386 138387.6 22
54.0339 107887.5 17
55.0178 31342.9 5
55.0417 115307 18
56.0495 2820443 455
57.0135 1289131.6 208
57.0573 781338.9 126
58.0651 264193.2 42
59.0291 82598.5 13
61.0073 236741.3 38
62.0151 501688.5 81
63.0229 1455014.1 235
64.0181 119320.2 19
64.0307 29860.9 4
65.0021 31865.7 5
65.026 22380.1 3
65.0386 141586.7 22
67.0416 105810.4 17
68.0057 81522.8 13
68.0495 109761 17
69.0135 115865 18
70.0213 130849.2 21
70.0651 1390578.8 224
71.0291 203918.6 32
71.0729 113947.6 18
72.0807 1449945.1 234
73.0083 17997.2 2
74.0151 1064585.6 171
75.0229 6184205 999
76.0181 1347422.6 217
76.0307 149969 24
77.0021 129613.5 20
77.0385 225096 36
77.9974 77661.7 12
78.0338 426137.5 68
79.0179 72092 11
80.013 85339 13
81.0135 1121336.9 181
82.0088 199500.6 32
82.0213 98513.9 15
82.0651 38906.1 6
83.0291 1552334.1 250
84.037 162926.1 26
85.0761 32208.6 5
86.0151 76352.4 12
87.0105 19697.2 3
87.0229 388339.8 62
88.0182 558563.4 90
88.0308 402769.4 65
89.0386 1685068.6 272
90.0339 204009.5 32
90.0464 121763.4 19
91.0542 31403.1 5
92.0256 26536.9 4
92.0493 29691.8 4
93.0135 203944.3 32
93.0336 18646.1 3
94.0213 545009.4 88
95.0292 730928.6 118
95.0491 330473.6 53
96.0244 465221.1 75
96.0371 200425.3 32
96.0444 342075.9 55
97.0322 28099.9 4
97.045 19320.1 3
98.0152 91310.8 14
98.04 112095.1 18
99.0104 125069.2 20
99.023 225827.8 36
100.0182 941141.6 152
101.026 85862.6 13
101.0386 220694.8 35
102.0338 917407.9 148
102.0465 281899.4 45
103.0178 30127.4 4
103.0291 34193.1 5
103.0416 69991.6 11
103.0543 99196.3 16
104.0131 156250.6 25
104.0495 133738.1 21
105.0136 164423.4 26
105.0448 255851.1 41
106.0087 30288.7 4
106.0214 25085.8 4
106.029 18927.7 3
107.0292 3715416 600
108.0244 288756.6 46
108.0369 680025.1 109
109.0323 78298.4 12
109.0448 1146684.5 185
110.04 40149.2 6
112.0318 63452.6 10
113.0396 689470.4 111
114.0343 649305.9 104
115.0416 564936.9 91
116.0496 210061.9 33
117.0573 73529.9 11
118.0286 113331.6484 18
119.0166 97582.7 15
119.0493 119860.2 19
120.0244 102794.7 16
120.0371 163580.3 26
120.0442 203390.9 32
121.0322 187986.9 30
121.0402 15326.9 2
121.0446 38666.5 6
122.04 1337045.9 215
123.0353 1445409.1 233
124.0192 29054.5 4
126.0345 95576 15
127.0289 39732.9 6
127.0416 23102.2 3
128.0495 299658.6 48
129.0446 669898.1 108
129.0573 87200.3 14
130.0288 34426 5
130.04 320043.9 51
130.0652 72044 11
131.0292 78553.9 12
132.0245 295610.7 47
132.0445 34863.5 5
133.0322 39094.7 6
133.0448 151054.7 24
134.0401 281267.3 45
134.0599 28830.3 4
135.0478 927147.2 149
136.0558 70454.2 11
137.0272 25714.7 4
138.0346 88274.8 14
140.0268 57925.7 9
140.0495 144841.7 23
141.0449 17479.2 2
142.0288 32805.1 5
143.0366 75686.4 12
146.0401 75026.2 12
147.0353 221851.3 35
147.0478 22762.2 3
148.0195 25941.8 4
148.0307 118590.2 19
148.0558 261499.8 42
150.035 87462 14
152.0506 39350.4 6
154.0398 64901.5 10
155.0604 138280.2 22
157.0396 26255.5 4
158.0401 35338.3 5
159.048 19561.7 3
162.0346 20618.1 3
164.0504 23573.6 3
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