ACCESSION: MSBNK-Eawag-EQ364205
RECORD_TITLE: Flumequine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0fk9-0190000000-56e0b22aa033cf49c8c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.002 C3HO+ 1 53.0022 -3.42
55.0542 C4H7+ 1 55.0542 -1.03
99.0227 C8H3+ 1 99.0229 -1.98
102.0338 C7H4N+ 1 102.0338 0.14
116.0495 C8H6N+ 1 116.0495 0.12
126.0338 C9H4N+ 1 126.0338 -0.28
133.0446 C9H6F+ 1 133.0448 -1.16
135.0477 C8H6FN+ 1 135.0479 -1.25
144.0446 C9H6NO+ 1 144.0444 1.18
146.0401 C9H5FN+ 1 146.0401 0.04
147.0352 C8H4FN2+ 1 147.0353 -0.49
147.0478 C9H6FN+ 1 147.0479 -0.4
148.0557 C9H7FN+ 1 148.0557 -0.16
149.0761 C10H10F+ 1 149.0761 -0.17
154.04 C9H4N3+ 1 154.04 0.04
158.0397 C10H5FN+ 1 158.0401 -2.05
159.048 C10H6FN+ 1 159.0479 0.51
160.0557 C10H7FN+ 1 160.0557 -0.21
161.0635 C10H8FN+ 1 161.0635 -0.24
164.0506 C9H7FNO+ 1 164.0506 0.07
172.0555 C11H7FN+ 1 172.0557 -1.07
173.0639 C11H8FN+ 1 173.0635 1.97
174.035 C10H5FNO+ 1 174.035 0.3
175.0427 C10H6FNO+ 1 175.0428 -0.82
176.0507 C10H7FNO+ 1 176.0506 0.75
176.0871 C11H11FN+ 1 176.087 0.49
187.0427 C11H6FNO+ 1 187.0428 -0.66
188.0505 C11H7FNO+ 1 188.0506 -0.36
192.0455 C10H7FNO2+ 1 192.0455 -0.17
200.0507 C12H7FNO+ 1 200.0506 0.61
200.0871 C13H11FN+ 1 200.087 0.33
201.0585 C12H8FNO+ 1 201.0584 0.18
202.0298 C11H5FNO2+ 1 202.0299 -0.21
203.0378 C11H6FNO2+ 1 203.0377 0.4
206.0613 C11H9FNO2+ 1 206.0612 0.42
214.0302 C12H5FNO2+ 1 214.0299 1.48
216.0456 C12H7FNO2+ 1 216.0455 0.4
216.0821 C13H11FNO+ 1 216.0819 0.65
220.0405 C11H7FNO3+ 1 220.0404 0.06
221.0482 C11H8FNO3+ 2 221.0483 -0.51
229.053 C13H8FNO2+ 1 229.0534 -1.78
232.0405 C12H7FNO3+ 1 232.0404 0.14
234.0562 C12H9FNO3+ 1 234.0561 0.22
238.0511 C11H9FNO4+ 1 238.051 0.2
244.0769 C14H11FNO2+ 1 244.0768 0.19
252.0667 C12H11FNO4+ 1 252.0667 0.03
262.0874 C14H13FNO3+ 1 262.0874 0.2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.002 782663.6 7
55.0542 193206 1
99.0227 141794.1 1
102.0338 121014.4 1
116.0495 171771.1 1
126.0338 784055.1 7
133.0446 122736.5 1
135.0477 267210.3 2
144.0446 330904 3
146.0401 6501436 64
147.0352 176669.6 1
147.0478 518175.8 5
148.0557 1630775.6 16
149.0761 145183.2 1
154.04 3030001 30
158.0397 145227.4 1
159.048 182237.3 1
160.0557 159599.2 1
161.0635 480245.1 4
164.0506 642027.4 6
172.0555 366318.9 3
173.0639 302150.4 2
174.035 26222770 260
175.0427 286440.6 2
176.0507 262480.5 2
176.0871 1804825.5 17
187.0427 348929.7 3
188.0505 512478.6 5
192.0455 655008.2 6
200.0507 331987.7 3
200.0871 1844514.6 18
201.0585 638682.2 6
202.0298 100629184 999
203.0378 552335.2 5
206.0613 308142.6 3
214.0302 200236.3 1
216.0456 692149.2 6
216.0821 710524.1 7
220.0405 94128416 934
221.0482 929062.7 9
229.053 119107.2 1
232.0405 241982.7 2
234.0562 2784147 27
238.0511 19419708 192
244.0769 27285534 270
252.0667 1574582.8 15
262.0874 19333854 191
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