ACCESSION: MSBNK-Athens_Univ-AU231858
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2318

CH$NAME: Flurtamone
CH$NAME: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₄F₃NO₂
CH$EXACT_MASS: 333.0976633
CH$SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
CH$LINK: CAS 96525-23-4
CH$LINK: CHEBI 138738
CH$LINK: PUBCHEM CID:91755
CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82853
CH$LINK: COMPTOX DTXSID5058228

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.152 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 332.0905
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0904
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0009000000-ea7814854eefd6c0b53a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0274 C7H4F3- 2 145.0271 2.25
  183.0298 C9H4F3N- 3 183.0301 -1.82
  185.0207 C12H3F2- 2 185.0208 -0.93
  198.0526 C10H7F3N- 4 198.0536 -4.97
  247.0732 C15H10F3- 2 247.074 -3.24
  248.0781 C14[13]CH10F3- 1 248.0768 5
  275.0669 C16H10F3O- 1 275.0689 -7.3
  291.0619 C16H10F3O2- 1 291.0638 -6.73
  304.0947 C17H13F3NO- 1 304.0955 -2.69
  332.0906 C18H13F3NO2- 1 332.0904 0.54
  333.0934 C17[13]CH13F3NO2- 1 333.0932 0.75
  334.0963 C16[13]C2H13F3NO2- 1 334.0965 -0.75
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  145.0274 3408 8
  183.0298 2564 6
  185.0207 4328 10
  198.0526 8324 20
  247.0732 27540 66
  248.0781 3848 9
  275.0669 4568 11
  291.0619 2796 6
  304.0947 7232 17
  332.0906 411812 999
  333.0934 73388 178
  334.0963 5972 14
//