ACCESSION: MSBNK-BAFG-CSL2311094192
RECORD_TITLE: Flumequin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0002-9100000000-0b82744668c00d70b387
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0284 0.6 19
  53.0073 1.9 61
  57.0205 0.8 25
  70.0253 0.8 25
  73.0116 3.1 100
  74.0185 11 355
  75.0123 0.8 25
  75.0259 6.3 203
  76.0203 1 32
  81.0158 1.2 38
  85.0095 0.6 19
  87.0242 0.6 19
  92.0075 0.8 25
  93.0143 2.6 84
  94.0215 0.8 25
  95.0303 0.9 29
  97.0084 2 64
  98.0161 30.9 999
  99.0109 5.2 168
  99.0222 10.8 349
  100.0193 6.8 219
  100.0396 0.5 16
  105.0127 0.7 22
  107.0278 0.7 22
  118.022 0.8 25
  120.0361 0.5 16
  123.0261 0.4 12
  125.0405 0.5 16
  131.0322 0.5 16
  133.0448 0.5 16
//