ACCESSION: MSBNK-Eawag-EQ364209
RECORD_TITLE: Flumequine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-0f6t-9300000000-164deed4d2600172d871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 0.55
55.0178 C3H3O+ 1 55.0178 -0.75
57.0135 C3H2F+ 1 57.0135 -0.08
61.0072 C5H+ 1 61.0073 -1.09
62.015 C5H2+ 1 62.0151 -0.99
63.0229 C5H3+ 1 63.0229 -0.1
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 -0.25
69.0135 C4H2F+ 1 69.0135 -0.5
70.0213 C4H3F+ 1 70.0213 -0.14
71.0292 C4H4F+ 1 71.0292 1.2
73.0071 C6H+ 1 73.0073 -2.01
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.99
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -1.12
81.0135 C5H2F+ 1 81.0135 -0.18
83.0291 C5H4F+ 1 83.0292 -0.54
84.037 C5H5F+ 1 84.037 0.48
85.0072 C7H+ 1 85.0073 -1.02
86.015 C7H2+ 1 86.0151 -0.95
87.0229 C7H3+ 1 87.0229 -0.07
88.0182 C6H2N+ 1 88.0182 -0.18
89.0386 C7H5+ 1 89.0386 -0.19
90.0338 C6H4N+ 1 90.0338 -0.17
90.0465 C7H6+ 1 90.0464 0.65
92.0257 C6H4O+ 1 92.0257 0.48
93.0135 C6H2F+ 1 93.0135 0.49
94.0213 C6H3F+ 1 94.0213 0.11
95.0292 C6H4F+ 1 95.0292 -0.05
95.0492 C6H7O+ 1 95.0491 0.72
96.0243 C5H3FN+ 1 96.0244 -0.77
96.037 C6H5F+ 1 96.037 -0.31
98.0151 C8H2+ 1 98.0151 0.29
99.0229 C8H3+ 1 99.0229 -0.27
100.0181 C7H2N+ 1 100.0182 -0.65
101.0386 C8H5+ 1 101.0386 0.23
102.0338 C7H4N+ 1 102.0338 -0.45
105.0135 C7H2F+ 1 105.0135 -0.14
105.0447 C6H5N2+ 1 105.0447 -0.71
106.0087 C6HFN+ 1 106.0088 -0.22
106.0213 C7H3F+ 1 106.0213 0.1
107.0291 C7H4F+ 1 107.0292 -0.42
108.0244 C6H3FN+ 1 108.0244 0.06
108.037 C7H5F+ 1 108.037 0.56
109.0448 C7H6F+ 1 109.0448 0.14
112.0319 C6H5FO+ 1 112.0319 0.14
113.0394 C6H6FO+ 1 113.0397 -3
114.0345 C5H5FNO+ 1 114.035 -4.02
115.0542 C9H7+ 1 115.0542 0.2
116.0497 C8H6N+ 1 116.0495 1.76
117.0334 C8H5O+ 1 117.0335 -0.86
118.0216 C8H3F+ 1 118.0213 2.21
118.0287 C7H4NO+ 1 118.0287 -0.43
119.0292 C8H4F+ 1 119.0292 0.04
120.0244 C7H3FN+ 1 120.0244 0.22
120.037 C8H5F+ 1 120.037 0.17
121.0323 C7H4FN+ 1 121.0322 0.59
122.0399 C7H5FN+ 1 122.0401 -1.34
123.0353 C6H4FN2+ 1 123.0353 -0.19
124.0183 C9H2N+ 1 124.0182 1.33
125.0386 C10H5+ 1 125.0386 0.27
126.0339 C9H4N+ 1 126.0338 0.19
127.0417 C9H5N+ 1 127.0417 0.47
128.062 C10H8+ 1 128.0621 -0.72
129.0447 C8H5N2+ 1 129.0447 0.2
131.0292 C9H4F+ 1 131.0292 0.12
132.0245 C8H3FN+ 1 132.0244 0.35
132.0368 C9H5F+ 1 132.037 -1.06
133.0448 C9H6F+ 1 133.0448 -0.04
137.0396 C8H6FO+ 1 137.0397 -0.8
138.0348 C7H5FNO+ 1 138.035 -1.29
140.0496 C10H6N+ 1 140.0495 0.67
143.0492 C10H7O+ 1 143.0491 0.34
144.0373 C10H5F+ 1 144.037 2.29
144.0444 C9H6NO+ 1 144.0444 0.07
145.0322 C9H4FN+ 1 145.0322 0.01
145.0445 C10H6F+ 1 145.0448 -2.1
146.0401 C9H5FN+ 1 146.0401 -0.03
146.0524 C10H7F+ 1 146.0526 -1.3
147.0353 C8H4FN2+ 1 147.0353 -0.09
148.0307 C12H4+ 1 148.0308 -0.69
152.0496 C11H6N+ 1 152.0495 0.62
153.0449 C10H5N2+ 1 153.0447 0.95
154.04 C9H4N3+ 1 154.04 0.04
155.0605 C10H7N2+ 1 155.0604 0.74
158.0401 C10H5FN+ 1 158.0401 0.55
163.0551 C10H8FO+ 1 163.0554 -1.71
164.0505 C9H7FNO+ 1 164.0506 -0.72
171.0481 C11H6FN+ 1 171.0479 1.18
172.0558 C11H7FN+ 1 172.0557 0.33
173.0509 C10H6FN2+ 1 173.051 -0.48
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
50.0151 1793800.4 43
51.0229 926587.3 22
52.0182 546349.9 13
53.0022 10082022 242
55.0178 60992.4 1
57.0135 1387324.2 33
61.0072 484867 11
62.015 466557 11
63.0229 1606763.8 38
65.0022 380060.2 9
65.0386 212377.5 5
69.0135 635265.9 15
70.0213 909006.4 21
71.0292 70361.8 1
73.0071 193619.7 4
74.0151 10742443 258
75.0229 25961098 624
76.0181 4526826.5 108
77.0021 3652671.8 87
77.0385 222344 5
81.0135 1332202.4 32
83.0291 1261496.9 30
84.037 179061.6 4
85.0072 154620.8 3
86.015 534587.1 12
87.0229 732548.2 17
88.0182 121939 2
89.0022 915922.9375 22
89.0386 2512442.5 60
90.0338 60268.3 1
90.0465 62588.5 1
92.0257 141471.4 3
93.0135 5701978 137
94.0213 1910668 45
95.0292 699026.8 16
95.0492 179389.8 4
96.0243 63095.9 1
96.037 948342.4 22
98.0151 34204336 822
99.0104 7911895 190
99.0229 41557552 999
100.0181 34985788 841
101.0386 71821.4 1
102.0338 173235.7 4
105.0135 611319 14
105.0447 167720.3 4
106.0087 66435.3 1
106.0213 464426 11
107.0291 1859068.8 44
108.0244 129762.4 3
108.037 402183.1 9
109.0448 305767.1 7
112.0319 177051.4 4
113.0394 706317.4 16
114.0345 136365.9 3
115.0542 199341.1 4
116.0497 45046.2 1
117.0334 63461.8 1
118.0216 697766.1 16
118.0287 2600211.5 62
119.0292 1126272.9 27
120.0244 1193357.5 28
120.037 2616234 62
121.0323 256036.5 6
122.0399 49109 1
123.0353 1287323.1 30
124.0183 251680.3 6
125.0386 1108892.8 26
126.0339 2128179.2 51
127.0417 70022.2 1
128.062 190733.8 4
129.0447 152028.5 3
131.0292 1878689.1 45
132.0245 271026.9 6
132.0368 194691.3 4
133.0448 1098853.1 26
137.0396 52690.2 1
138.0348 139627.9 3
140.0496 47149.6 1
143.0492 78262.1 1
144.0373 395688 9
144.0444 435323.7 10
145.0322 1275723 30
145.0445 217483.8 5
146.0401 1539279.2 37
146.0524 145723 3
147.0353 1408280.8 33
148.0307 47824.7 1
152.0496 651666.7 15
153.0449 249917.7 6
154.04 1656684.1 39
155.0605 49704.1 1
158.0401 478117.8 11
163.0551 41937.6 1
164.0505 255027.9 6
171.0481 343239.4 8
172.0558 546485.8 13
173.0509 65791.5 1
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