ACCESSION: MSBNK-Eawag-EQ364206
RECORD_TITLE: Flumequine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0fk9-0980000000-e04498a4742bec91275e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
52.0181 C3H2N+ 1 52.0182 -0.68
53.0022 C3HO+ 1 53.0022 -0.4
55.0542 C4H7+ 1 55.0542 -0.67
75.0228 C6H3+ 1 75.0229 -1.55
76.018 C5H2N+ 1 76.0182 -2.7
77.0021 C5HO+ 1 77.0022 -1.7
89.0386 C7H5+ 1 89.0386 -0.19
95.0289 C6H4F+ 1 95.0292 -3.21
96.0369 C6H5F+ 1 96.037 -1.14
99.0227 C8H3+ 1 99.0229 -1.88
100.018 C7H2N+ 1 100.0182 -1.55
102.0338 C7H4N+ 1 102.0338 -0.05
107.029 C7H4F+ 1 107.0292 -1.54
109.0448 C7H6F+ 1 109.0448 0.14
113.0395 C6H6FO+ 1 113.0397 -1.76
116.0494 C8H6N+ 1 116.0495 -0.31
119.0292 C8H4F+ 1 119.0292 0.21
120.0243 C7H3FN+ 1 120.0244 -0.45
120.0371 C8H5F+ 1 120.037 1
122.0401 C7H5FN+ 1 122.0401 0.71
123.0241 C7H4FO+ 1 123.0241 -0.08
123.0353 C6H4FN2+ 1 123.0353 0.22
126.0338 C9H4N+ 1 126.0338 -0.04
129.0699 C10H9+ 1 129.0699 0.41
130.04 C7H4N3+ 1 130.04 0.05
133.0447 C9H6F+ 1 133.0448 -0.49
134.0527 C9H7F+ 1 134.0526 0.22
135.0477 C8H6FN+ 1 135.0479 -1.18
137.0397 C8H6FO+ 1 137.0397 0.22
138.0348 C7H5FNO+ 1 138.035 -1.15
140.0497 C10H6N+ 1 140.0495 1.39
144.0444 C9H6NO+ 1 144.0444 0.21
145.0321 C9H4FN+ 1 145.0322 -0.75
146.0401 C9H5FN+ 1 146.0401 -0.03
147.0353 C8H4FN2+ 1 147.0353 -0.09
147.0478 C9H6FN+ 1 147.0479 -0.54
148.0557 C9H7FN+ 1 148.0557 0.04
148.0683 C10H9F+ 1 148.0683 0.41
149.0763 C10H10F+ 1 149.0761 1.24
150.0347 C8H5FNO+ 1 150.035 -1.66
154.04 C9H4N3+ 1 154.04 -0.09
155.037 C10H5NO+ 2 155.0366 3.13
158.0399 C10H5FN+ 1 158.0401 -1.1
159.0479 C10H6FN+ 1 159.0479 0.13
160.0555 C10H7FN+ 1 160.0557 -1.46
161.0635 C10H8FN+ 1 161.0635 -0.37
162.0351 C9H5FNO+ 1 162.035 0.75
164.0506 C9H7FNO+ 1 164.0506 -0.17
171.0476 C11H6FN+ 1 171.0479 -1.57
172.0557 C11H7FN+ 1 172.0557 0.04
173.0636 C11H8FN+ 1 173.0635 0.47
174.035 C10H5FNO+ 1 174.035 0.01
175.0428 C10H6FNO+ 1 175.0428 0.21
176.0507 C10H7FNO+ 1 176.0506 0.41
176.087 C11H11FN+ 1 176.087 -0.08
177.0821 C10H10FN2+ 1 177.0823 -0.75
178.0299 C9H5FNO2+ 1 178.0299 -0.13
186.035 C11H5FNO+ 1 186.035 0.12
187.0428 C11H6FNO+ 1 187.0428 0.09
188.0506 C11H7FNO+ 1 188.0506 -0.31
192.0455 C10H7FNO2+ 1 192.0455 -0.12
200.0506 C12H7FNO+ 1 200.0506 -0.29
200.087 C13H11FN+ 1 200.087 0.18
201.0584 C12H8FNO+ 1 201.0584 -0.42
202.0298 C11H5FNO2+ 1 202.0299 -0.21
203.0377 C11H6FNO2+ 1 203.0377 -0.24
206.0613 C11H9FNO2+ 1 206.0612 0.66
214.0299 C12H5FNO2+ 1 214.0299 0.08
216.0452 C12H7FNO2+ 1 216.0455 -1.5
216.0822 C13H11FNO+ 1 216.0819 1.21
220.0405 C11H7FNO3+ 1 220.0404 0.06
221.0484 C11H8FNO3+ 1 221.0483 0.67
222.0445 C10H7FN2O3+ 1 222.0435 4.41
232.0406 C12H7FNO3+ 1 232.0404 0.79
234.0561 C12H9FNO3+ 1 234.0561 0.09
238.051 C14H8NO3+ 1 238.0499 4.87
244.0768 C14H11FNO2+ 1 244.0768 -0.05
252.0667 C12H11FNO4+ 1 252.0667 0.03
262.0873 C14H13FNO3+ 1 262.0874 -0.26
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
51.0229 183637 2
52.0181 63998.5 1
53.0022 2709286 43
55.0542 143596.4 2
75.0228 1349676.6 21
76.018 159889.3 2
77.0021 158055.2 2
89.0386 587920.6 9
95.0289 244679.1 3
96.0369 262800.8 4
99.0227 596940.5 9
100.018 510291.9 8
102.0338 1077536.8 17
107.029 264292.3 4
109.0448 608920.8 9
113.0395 284331.9 4
116.0494 1149477.8 18
119.0292 785566.4 12
120.0243 70061.1 1
120.0371 427414.1 6
122.0401 682018.1 11
123.0241 151618.6 2
123.0353 477216.2 7
126.0338 8069843.5 131
129.0699 78343.2 1
130.04 242726.3 3
133.0447 637590.2 10
134.0527 129213.2 2
135.0477 238923 3
137.0397 196053 3
138.0348 240256.7 3
140.0497 80073.2 1
144.0444 2676987.5 43
145.0321 190065.1 3
146.0401 29492766 478
147.0353 2489414.8 40
147.0478 2784133.5 45
148.0557 1558799.1 25
148.0683 132855.1 2
149.0763 134755.2 2
150.0347 240905.7 3
154.04 23756910 385
155.037 177244.3 2
158.0399 658531.2 10
159.0479 708043.2 11
160.0555 371489.2 6
161.0635 863071.7 14
162.0351 169940.2 2
164.0506 2776721.2 45
171.0476 68494.4 1
172.0557 1248416.5 20
173.0636 496373.2 8
174.035 56160524 911
175.0428 253307.2 4
176.0507 674916.9 10
176.087 674316.5 10
177.0821 79284.1 1
178.0299 543862.9 8
186.035 169686.1 2
187.0428 279514.8 4
188.0506 514591 8
192.0455 1909144.6 30
200.0506 952888.4 15
200.087 798688.7 12
201.0584 529220.4 8
202.0298 59409892 964
203.0377 441866.7 7
206.0613 519383.8 8
214.0299 265421.8 4
216.0452 335003.1 5
216.0822 164432.6 2
220.0405 61534412 999
221.0484 811501.8 13
222.0445 82811.6 1
232.0406 298741.1 4
234.0561 1540824.6 25
238.051 13831002 224
244.0768 2951967.8 47
252.0667 1159346.2 18
262.0873 2151459 34
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