ACCESSION: MSBNK-BAFG-CSL2311094194
RECORD_TITLE: Flumequin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flumequin
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.0801
CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
CH$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$LINK: CAS 42835-25-6
CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.545 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-9600000000-8c90c84b87302a9f3fd7
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0281 2 48
  53.0076 2.6 63
  57.0196 0.6 14
  73.009 1.2 29
  74.0184 4.5 109
  75.0255 13.8 337
  76.0212 2.7 65
  81.017 0.6 14
  83.0311 0.6 14
  93.0151 2.7 65
  93.0284 0.5 12
  94.0217 0.9 21
  95.0296 3.5 85
  96.038 1.3 31
  98.0155 18 439
  99.023 40.9 999
  99.0673 0.7 17
  100.0188 26.3 642
  101.0378 0.5 12
  106.0214 0.5 12
  107.0288 1.6 39
  118.0211 0.9 21
  119.0284 4.6 112
  120.0226 1.2 29
  120.0353 4 97
  125.0369 1.2 29
  125.051 0.5 12
  126.0336 9.1 222
  131.0294 1.7 41
  132.0369 0.4 9
  133.0455 1.7 41
  145.0322 2 48
  146.0404 3.2 78
  147.0377 1.1 26
  152.0491 0.9 21
  154.0384 2.3 56
  158.039 0.9 21
  172.0542 1.3 31
//