ACCESSION: MSBNK-Athens_Univ-AU231802
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 POSITIVE
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 9.155 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 334.1055
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0039000000-c3a261561fff10abd73c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0802 C8H10N+ 3 120.0808 -5.18
  131.0484 C9H7O+ 2 131.0491 -5.98
  171.0406 C9H6F3+ 2 171.0416 -5.88
  199.0357 C13H5F2+ 2 199.0354 1.37
  225.015 C14H3F2O+ 3 225.0146 1.66
  247.0727 C15H10F3+ 2 247.0729 -0.96
  248.0758 C14[13]CH10F3+ 1 248.0768 -4.26
  249.0865 C15H12F3+ 2 249.0886 -8.24
  256.0575 C12H9F3NO2+ 4 256.058 -1.99
  257.0766 C16H11F2O+ 2 257.0772 -2.45
  275.0677 C16H10F3O+ 2 275.0678 -0.48
  276.0707 C15[13]CH10F3O+ 1 276.0717 -3.65
  277.0832 C16H12F3O+ 2 277.0835 -0.89
  278.0864 C15[13]CH12F3O+ 1 278.0874 -3.69
  288.0988 C17H13F3N+ 2 288.0995 -2.38
  303.0626 C17H10F3O2+ 1 303.0627 -0.47
  304.0659 C16[13]CH10F3O2+ 1 304.0666 -2.35
  306.11 C17H15F3NO+ 1 306.11 -0.14
  307.113 C16[13]CH15F3NO+ 1 307.1139 -3.15
  316.0939 C18H13F3NO+ 1 316.0944 -1.35
  334.1059 C18H15F3NO2+ 1 334.1049 2.97
  336.1109 C16[13]C2H15F3NO2+ 1 336.1122 -3.79
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  120.0802 20972 8
  131.0484 20968 8
  171.0406 13840 5
  199.0357 25980 10
  225.015 28912 11
  247.0727 428824 170
  248.0758 57532 22
  249.0865 15812 6
  256.0575 38140 15
  257.0766 56232 22
  275.0677 392212 156
  276.0707 55320 22
  277.0832 217276 86
  278.0864 34164 13
  288.0988 22952 9
  303.0626 436836 173
  304.0659 67240 26
  306.11 432576 172
  307.113 65412 26
  316.0939 36720 14
  334.1059 2510512 999
  336.1109 68856 27
//