ACCESSION: MSBNK-Eawag-EQ364204
RECORD_TITLE: Flumequine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0h2f-0090000000-def6112d5472cfde4da7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.4
146.0399 C9H5FN+ 1 146.0401 -1.19
148.0556 C9H7FN+ 1 148.0557 -0.7
161.0635 C10H8FN+ 1 161.0635 -0.37
174.035 C10H5FNO+ 1 174.035 -0.11
176.087 C11H11FN+ 1 176.087 -0.08
200.087 C13H11FN+ 1 200.087 0.03
201.0583 C12H8FNO+ 1 201.0584 -0.56
202.0298 C11H5FNO2+ 1 202.0299 -0.21
203.0375 C11H6FNO2+ 2 203.0377 -1.02
216.0459 C12H7FNO2+ 1 216.0455 1.51
216.082 C13H11FNO+ 1 216.0819 0.42
220.0405 C11H7FNO3+ 1 220.0404 0.15
221.0484 C11H8FNO3+ 1 221.0483 0.58
229.0531 C13H8FNO2+ 1 229.0534 -1.04
234.0562 C12H9FNO3+ 1 234.0561 0.52
238.0511 C11H9FNO4+ 1 238.051 0.24
244.0768 C14H11FNO2+ 1 244.0768 -0.14
252.0665 C12H11FNO4+ 1 252.0667 -0.49
262.0874 C14H13FNO3+ 1 262.0874 -0.03
264.0918 C13H13FN2O3+ 1 264.0905 4.88
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0022 240909.4 2
146.0399 283219.8 2
148.0556 693606.3 5
161.0635 159712.8 1
174.035 3549553.5 30
176.087 2302430 19
200.087 874507.6 7
201.0583 211866.2 1
202.0298 63908140 549
203.0375 280299.7 2
216.0459 503650.1 4
216.082 1054357.6 9
220.0405 59307372 510
221.0484 390894.2 3
229.0531 142854.6 1
234.0562 1779569.6 15
238.0511 10436531 89
244.0768 116086592 999
252.0665 1134896.6 9
262.0874 84151096 724
264.0918 184423.9 1
276.1029 1824847.375 15
//
