ACCESSION: MSBNK-UFZ-WANA222725AF82PH
RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Flumequine
CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.080121464
CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2
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$LINK: CHEBI 85269
CH$LINK: PUBCHEM CID:3374
CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3257
CH$LINK: COMPTOX DTXSID5045623

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min

MS$FOCUSED_ION: BASE_PEAK 262.0886
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20263888
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 3.11.2

PK$SPLASH: splash10-0uk9-0290000000-97e44afa92137ba8f31c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0402 C9H5FN+ 1 146.0401 0.88
  147.048 C9H6FN+ 1 147.0479 0.67
  148.056 C9H7FN+ 1 148.0557 1.7
  161.0637 C10H8FN+ 1 161.0635 0.81
  174.0351 C10H5FNO+ 1 174.035 0.76
  176.0869 C11H11FN+ 1 176.087 -0.51
  187.0433 C11H6FNO+ 1 187.0428 2.45
  188.0507 C11H7FNO+ 1 188.0506 0.33
  200.087 C13H11FN+ 1 200.087 -0.05
  201.0589 C12H8FNO+ 1 201.0584 2.12
  202.03 C11H5FNO2+ 1 202.0299 0.73
  203.0377 C11H6FNO2+ 1 203.0377 0.06
  216.046 C12H7FNO2+ 1 216.0455 2.12
  220.0406 C11H7FNO3+ 1 220.0404 0.49
  221.0485 C11H8FNO3+ 1 221.0483 1.25
  234.0562 C12H9FNO3+ 1 234.0561 0.54
  244.0769 C14H11FNO2+ 1 244.0768 0.4
  262.0875 C14H13FNO3+ 1 262.0874 0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  146.0402 71230.9 121
  147.048 11300.1 19
  148.056 4918.4 8
  161.0637 3253.5 5
  174.0351 213783 364
  176.0869 7049.5 12
  187.0433 2957.7 5
  188.0507 1976.3 3
  200.087 5215.8 8
  201.0589 4649.7 7
  202.03 585728.3 999
  203.0377 6405.8 10
  216.046 2322.7 3
  220.0406 280367.1 478
  221.0485 3563.2 6
  234.0562 9118.3 15
  244.0769 68020.6 116
  262.0875 25183.2 42
//