ACCESSION: MSBNK-Eawag-EQ364207
RECORD_TITLE: Flumequine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0ufs-2900000000-068e7a9b1ae656d70d01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.91
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 0.55
55.0179 C3H3O+ 1 55.0178 1.07
55.0542 C4H7+ 1 55.0542 -0.48
57.0134 C3H2F+ 1 57.0135 -1.31
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.05
71.0292 C4H4F+ 1 71.0292 0.5
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.49
76.0181 C5H2N+ 1 76.0182 -0.99
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -0.99
79.0179 C5H3O+ 1 79.0178 0.87
83.0291 C5H4F+ 1 83.0292 -0.9
86.0152 C7H2+ 1 86.0151 1.38
89.0386 C7H5+ 1 89.0386 -0.19
93.0135 C6H2F+ 1 93.0135 0.06
94.0212 C6H3F+ 1 94.0213 -0.95
95.0292 C6H4F+ 1 95.0292 0.16
95.0492 C6H7O+ 1 95.0491 0.2
96.037 C6H5F+ 1 96.037 -0.21
97.0322 C5H4FN+ 1 97.0322 -0.09
98.015 C8H2+ 1 98.0151 -0.63
99.0229 C8H3+ 1 99.0229 0.04
100.0181 C7H2N+ 1 100.0182 -0.35
101.0386 C8H5+ 1 101.0386 0.23
102.0338 C7H4N+ 1 102.0338 -0.25
105.0449 C6H5N2+ 1 105.0447 1.48
107.0291 C7H4F+ 1 107.0292 -0.61
108.0369 C7H5F+ 1 108.037 -0.46
109.0448 C7H6F+ 1 109.0448 0.14
113.0397 C6H6FO+ 1 113.0397 -0.44
114.0349 C5H5FNO+ 1 114.035 -0.86
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 0.04
117.0336 C8H5O+ 1 117.0335 0.76
118.0287 C7H4NO+ 1 118.0287 0
119.0292 C8H4F+ 1 119.0292 0.3
120.0245 C7H3FN+ 1 120.0244 0.39
120.037 C8H5F+ 1 120.037 0.17
121.0322 C7H4FN+ 1 121.0322 -0.16
121.0448 C8H6F+ 1 121.0448 0.21
122.0401 C7H5FN+ 1 122.0401 0.71
123.024 C7H4FO+ 1 123.0241 -0.81
123.0353 C6H4FN2+ 1 123.0353 -0.1
125.0386 C10H5+ 1 125.0386 0.35
126.0338 C9H4N+ 1 126.0338 0.11
127.0417 C9H5N+ 1 127.0417 0.55
128.0493 C9H6N+ 1 128.0495 -1.45
128.062 C10H8+ 1 128.0621 -0.25
129.0447 C8H5N2+ 1 129.0447 -0.42
129.0699 C10H9+ 1 129.0699 0.03
130.029 C8H4NO+ 1 130.0287 1.69
130.04 C7H4N3+ 1 130.04 0.05
131.0291 C9H4F+ 1 131.0292 -0.19
132.037 C9H5F+ 1 132.037 0.15
133.0448 C9H6F+ 1 133.0448 -0.04
134.0401 C8H5FN+ 1 134.0401 -0.03
134.0526 C9H7F+ 1 134.0526 -0.3
135.0478 C8H6FN+ 1 135.0479 -0.95
137.0398 C8H6FO+ 1 137.0397 0.3
138.035 C7H5FNO+ 1 138.035 0.37
140.0494 C10H6N+ 1 140.0495 -0.75
143.0366 C9H5NO+ 1 143.0366 0.03
144.0445 C9H6NO+ 1 144.0444 0.41
145.0323 C9H4FN+ 1 145.0322 0.42
146.0401 C9H5FN+ 1 146.0401 0.18
147.0353 C8H4FN2+ 1 147.0353 -0.02
147.0478 C9H6FN+ 1 147.0479 -0.74
148.031 C12H4+ 1 148.0308 1.81
148.0556 C9H7FN+ 1 148.0557 -0.7
150.0348 C8H5FNO+ 1 150.035 -1.26
152.0497 C11H6N+ 1 152.0495 1.21
154.04 C9H4N3+ 1 154.04 -0.09
155.037 C10H5NO+ 2 155.0366 2.55
155.0606 C10H7N2+ 1 155.0604 1.13
158.0401 C10H5FN+ 1 158.0401 0.17
158.0603 C10H8NO+ 1 158.06 1.77
159.0478 C10H6FN+ 1 159.0479 -0.37
160.0554 C10H7FN+ 1 160.0557 -1.65
161.0636 C10H8FN+ 1 161.0635 0.32
162.0351 C9H5FNO+ 1 162.035 0.94
164.0506 C9H7FNO+ 1 164.0506 -0.3
170.0401 C11H5FN+ 1 170.0401 -0.02
171.0478 C11H6FN+ 1 171.0479 -0.34
172.0557 C11H7FN+ 1 172.0557 0.04
173.0509 C10H6FN2+ 1 173.051 -0.07
173.0636 C11H8FN+ 1 173.0635 0.35
174.035 C10H5FNO+ 1 174.035 0.3
176.0507 C10H7FNO+ 1 176.0506 0.24
178.0301 C9H5FNO2+ 1 178.0299 1.05
186.0353 C11H5FNO+ 1 186.035 1.67
188.0506 C11H7FNO+ 1 188.0506 -0.31
192.0457 C10H7FNO2+ 1 192.0455 0.76
200.0506 C12H7FNO+ 1 200.0506 0.06
200.0873 C13H11FN+ 1 200.087 1.63
202.0299 C11H5FNO2+ 1 202.0299 -0.06
206.0613 C11H9FNO2+ 1 206.0612 0.52
220.0405 C11H7FNO3+ 1 220.0404 0.42
232.0404 C12H7FNO3+ 1 232.0404 -0.21
234.0568 C12H9FNO3+ 1 234.0561 3.13
238.051 C14H8NO3+ 1 238.0499 4.54
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.0151 824334.4 16
51.0229 561513.1 11
52.0182 334986.6 6
53.0022 7887194.5 161
55.0179 59999.7 1
55.0542 140253.2 2
57.0134 49054.3 1
63.0229 216297.8 4
65.0386 239055 4
71.0292 335795.4 6
74.015 491327.9 10
75.0229 13542763 277
76.0181 1826024.1 37
77.0021 4627880.5 94
77.0385 387357.2 7
79.0179 48882.9 1
83.0291 243942.2 5
86.0152 49425.9 1
89.0386 8161070 167
93.0135 412753.8 8
94.0212 49498 1
95.0292 1143191.9 23
95.0492 137451 2
96.037 964908.6 19
97.0322 49429.6 1
98.015 1026963.1 21
99.0229 16199240 332
100.0181 15011165 307
101.0386 55586 1
102.0338 2964630.8 60
105.0449 49649.2 1
107.0291 680800.1 13
108.0369 148351 3
109.0448 1871869.6 38
113.0397 1471189 30
114.0349 222231.4 4
115.0543 151314.9 3
116.0495 2010537.5 41
117.0336 226270.5 4
118.0287 1513947.5 31
119.0292 6110454 125
120.0245 2386404 48
120.037 3858171.5 79
121.0322 345308.5 7
121.0448 77770.2 1
122.0401 455331.7 9
123.024 292995.6 6
123.0353 2923516.8 59
125.0386 65863.7 1
126.0338 34638752 710
127.0417 68788.2 1
128.0493 70672.7 1
128.062 209201.1 4
129.0447 249543.5 5
129.0699 139320.7 2
130.029 372731.3 7
130.04 500944 10
131.0291 779189.7 15
132.037 255283.7 5
133.0448 2201572.5 45
134.0401 200155.5 4
134.0526 270417.1 5
135.0478 259872.9 5
137.0398 877745.9 18
138.035 2099676.5 43
140.0494 396329 8
143.0366 68180.2 1
144.0445 7807478.5 160
145.0323 1314515.1 26
146.0401 25932082 531
147.0353 10687270 219
147.0478 2820944.2 57
148.031 235815.3 4
148.0556 703027.9 14
150.0348 76598.9 1
152.0497 156481.8 3
154.04 48709032 999
155.037 380645.9 7
155.0606 52327.2 1
158.0401 1620167.6 33
158.0603 258654 5
159.0478 1278752.9 26
160.0554 248326.7 5
161.0636 617479.5 12
162.0351 78507.6 1
164.0506 2039234.1 41
170.0401 199964.6 4
171.0478 189962.6 3
172.0557 3036854.8 62
173.0509 75698.3 1
173.0636 129587.9 2
174.035 16700281 342
176.0507 519658.5 10
178.0301 426290.6 8
186.0353 349455.6 7
188.0506 121643 2
192.0457 549029.2 11
200.0506 1024948.9 21
200.0873 62004.8 1
202.0299 3386596.2 69
206.0613 211818 4
220.0405 3694493.2 75
232.0404 163087.2 3
234.0568 69320.4 1
238.051 913898.2 18
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