ACCESSION: MSBNK-Eawag-EQ364208
RECORD_TITLE: Flumequine; 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 3642
CH$NAME: Flumequine
CH$NAME: 9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12FNO3
CH$EXACT_MASS: 261.08012
CH$SMILES: CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O
CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
CH$LINK: CAS
143984-63-8
CH$LINK: PUBCHEM
CID:3374
CH$LINK: INCHIKEY
DPSPPJIUMHPXMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3257
CH$LINK: COMPTOX
DTXSID5045623
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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 262.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
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$SPLASH: splash10-0f92-9800000000-b99a0e425235a9128533
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.55
57.0134 C3H2F+ 1 57.0135 -1.13
61.0071 C5H+ 1 61.0073 -2.4
62.015 C5H2+ 1 62.0151 -1.96
63.0229 C5H3+ 1 63.0229 -0.1
65.0022 C4HO+ 1 65.0022 -0.63
65.0385 C5H5+ 1 65.0386 -0.72
69.0135 C4H2F+ 1 69.0135 -0.65
70.0213 C4H3F+ 1 70.0213 -0.42
71.0292 C4H4F+ 1 71.0292 0.21
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -0.47
81.0135 C5H2F+ 1 81.0135 0.19
83.0291 C5H4F+ 1 83.0292 -0.3
84.037 C5H5F+ 1 84.037 0.12
85.0071 C7H+ 1 85.0073 -1.61
86.0151 C7H2+ 1 86.0151 -0.02
87.0228 C7H3+ 1 87.0229 -0.99
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.06
92.0256 C6H4O+ 1 92.0257 -0.18
93.0135 C6H2F+ 1 93.0135 0.27
94.0213 C6H3F+ 1 94.0213 0.11
95.0291 C6H4F+ 1 95.0292 -0.16
95.0492 C6H7O+ 1 95.0491 0.2
96.0244 C5H3FN+ 1 96.0244 -0.04
96.037 C6H5F+ 1 96.037 0.21
97.0323 C5H4FN+ 1 97.0322 0.63
98.0151 C8H2+ 1 98.0151 0.09
99.0229 C8H3+ 1 99.0229 -0.27
100.0181 C7H2N+ 1 100.0182 -0.65
101.0386 C8H5+ 1 101.0386 0.43
102.0338 C7H4N+ 1 102.0338 -0.45
105.0135 C7H2F+ 1 105.0135 -0.52
105.0448 C6H5N2+ 1 105.0447 0.34
106.0087 C6HFN+ 1 106.0088 -0.13
106.0212 C7H3F+ 1 106.0213 -1.13
107.0291 C7H4F+ 1 107.0292 -0.32
108.0244 C6H3FN+ 1 108.0244 -0.13
108.037 C7H5F+ 1 108.037 -0.28
109.0448 C7H6F+ 1 109.0448 0.14
112.032 C6H5FO+ 1 112.0319 0.67
113.0396 C6H6FO+ 1 113.0397 -0.79
114.0351 C5H5FNO+ 1 114.035 1.07
115.0542 C9H7+ 1 115.0542 -0.06
116.0495 C8H6N+ 1 116.0495 -0.05
117.0334 C8H5O+ 1 117.0335 -0.78
118.0214 C8H3F+ 1 118.0213 0.34
118.0287 C7H4NO+ 1 118.0287 -0.34
119.0292 C8H4F+ 1 119.0292 0.13
120.0245 C7H3FN+ 1 120.0244 0.39
120.037 C8H5F+ 1 120.037 -0.08
121.0322 C7H4FN+ 1 121.0322 -0.16
121.0446 C8H6F+ 1 121.0448 -1.61
122.04 C7H5FN+ 1 122.0401 -0.44
123.0353 C6H4FN2+ 1 123.0353 -0.27
124.0182 C9H2N+ 1 124.0182 0.44
125.0386 C10H5+ 1 125.0386 0.11
126.0338 C9H4N+ 1 126.0338 0.04
127.0417 C9H5N+ 1 127.0417 0.31
128.0494 C9H6N+ 1 128.0495 -0.36
128.062 C10H8+ 1 128.0621 -0.64
129.0447 C8H5N2+ 1 129.0447 -0.04
130.0401 C7H4N3+ 1 130.04 1.05
131.0292 C9H4F+ 1 131.0292 0.27
132.0242 C8H3FN+ 1 132.0244 -1.16
132.0369 C9H5F+ 1 132.037 -0.53
133.0448 C9H6F+ 1 133.0448 -0.11
134.0401 C8H5FN+ 1 134.0401 0.2
135.0239 C8H4FO+ 1 135.0241 -1.25
135.0478 C8H6FN+ 1 135.0479 -0.29
137.0397 C8H6FO+ 1 137.0397 0.08
138.0349 C7H5FNO+ 1 138.035 -0.28
140.0492 C10H6N+ 1 140.0495 -2.04
143.0491 C10H7O+ 1 143.0491 -0.36
144.0373 C10H5F+ 1 144.037 2.08
144.0444 C9H6NO+ 1 144.0444 0
145.0323 C9H4FN+ 1 145.0322 0.15
145.0447 C10H6F+ 1 145.0448 -0.52
146.0401 C9H5FN+ 1 146.0401 -0.03
146.0523 C10H7F+ 1 146.0526 -1.98
147.0353 C8H4FN2+ 1 147.0353 -0.22
147.0476 C9H6FN+ 1 147.0479 -2.1
148.0304 C12H4+ 1 148.0308 -2.31
148.0556 C9H7FN+ 1 148.0557 -0.9
152.0496 C11H6N+ 1 152.0495 1.02
153.0446 C10H5N2+ 1 153.0447 -0.55
154.04 C9H4N3+ 1 154.04 0.04
155.0604 C10H7N2+ 1 155.0604 0.16
158.04 C10H5FN+ 1 158.0401 -0.21
158.0601 C10H8NO+ 1 158.06 0.12
159.0479 C10H6FN+ 1 159.0479 -0.18
160.0556 C10H7FN+ 1 160.0557 -0.59
161.0634 C10H8FN+ 1 161.0635 -1.11
164.0506 C9H7FNO+ 1 164.0506 -0.36
170.04 C11H5FN+ 1 170.0401 -0.55
171.0478 C11H6FN+ 1 171.0479 -0.75
172.0557 C11H7FN+ 1 172.0557 -0.2
173.051 C10H6FN2+ 1 173.051 0.1
174.0351 C10H5FNO+ 1 174.035 0.87
184.0556 C12H7FN+ 1 184.0557 -0.56
192.0454 C10H7FNO2+ 1 192.0455 -0.9
200.0505 C12H7FNO+ 1 200.0506 -0.54
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
50.0151 1803215 41
51.0229 1126305.5 26
52.0182 348494.6 8
53.0022 9858548 227
57.0134 364844.4 8
61.0071 139470.8 3
62.015 59070.8 1
63.0229 627259.2 14
65.0022 183383.4 4
65.0385 274509.3 6
69.0135 187984.3 4
70.0213 269014.5 6
71.0292 345910.6 7
74.0151 2942203 68
75.0229 24033336 555
76.0181 3432283.8 79
77.0021 7411879 171
77.0385 417127.9 9
81.0135 481666.4 11
83.0291 840501.4 19
84.037 78985.1 1
85.0071 63018.1 1
86.0151 72840.8 1
87.0228 160680.7 3
89.0386 7708704.5 178
90.0338 70372 1
92.0256 124883 2
93.0135 3005632.8 69
94.0213 563003.5 13
95.0291 1224855.4 28
95.0492 193953 4
96.0244 62256.6 1
96.037 1027341.5 23
97.0323 52348 1
98.0151 9508041 219
99.0229 43215408 999
100.0181 35560536 822
101.0386 64242.2 1
102.0338 716527.6 16
105.0135 130625 3
105.0448 45241.8 1
106.0087 51548.6 1
106.0212 310704.1 7
107.0291 1457353.6 33
108.0244 76602 1
108.037 354018.9 8
109.0448 1084573.5 25
112.032 54309.1 1
113.0396 1462749.4 33
114.0351 362850.1 8
115.0542 151125 3
116.0495 388242.1 8
117.0334 136690.6 3
118.0214 273425.3 6
118.0287 3776404.2 87
119.0292 3865578.8 89
120.0245 3125058.8 72
120.037 4447139 102
121.0322 421202.1 9
121.0446 52758.2 1
122.04 177976 4
123.0353 3035770.5 70
124.0182 146703.8 3
125.0386 705572.3 16
126.0338 12034847 278
127.0417 251161.1 5
128.0494 147512.2 3
128.062 171784.3 3
129.0447 258810.6 5
130.0401 144290.9 3
131.0292 1576783.6 36
132.0242 219089 5
132.0369 507130.5 11
133.0448 1950637.9 45
134.0401 136700.8 3
135.0239 50565.2 1
135.0478 198845.4 4
137.0397 483529.7 11
138.0349 993175 22
140.0492 127056.2 2
143.0491 61549.6 1
144.0373 150748.5 3
144.0444 1878336.1 43
145.0323 1864992 43
145.0447 178749.1 4
146.0401 5059671 116
146.0523 383718.8 8
147.0353 4297466 99
147.0476 376052.2 8
148.0304 183217 4
148.0556 155011.3 3
152.0496 483914.8 11
153.0446 129480.8 2
154.04 10301913 238
155.0604 73571.6 1
158.04 1184941.8 27
158.0601 60795.2 1
159.0479 437764.2 10
160.0556 58218.8 1
161.0634 72349.5 1
164.0506 545629.5 12
170.04 125410.4 2
171.0478 182330.8 4
172.0557 2030897.2 46
173.051 286449.6 6
174.0351 847887.9 19
184.0556 44596.2 1
192.0454 73736.5 1
200.0505 177987.8 4
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