ACCESSION: MSBNK-Athens_Univ-AU231806
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: Ramp 22.3-33.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.3-33.4 eV
AC$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$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 334.1061
MS$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$SPLASH: splash10-0532-0497000000-b68602593d7d8feaac22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0284 C2H4NO+ 1 58.0287 -6.56
  77.038 C6H5+ 2 77.0386 -7.19
  95.0488 C6H7O+ 2 95.0491 -3.43
  103.0545 C8H7+ 3 103.0542 2.64
  105.0341 C7H5O+ 2 105.0335 5.66
  106.0374 C6[13]CH5O+ 1 106.0374 0.16
  120.0816 C8H10N+ 3 120.0808 7.14
  121.0846 C7[13]CH10N+ 1 121.0847 -0.49
  131.0498 C6H8FO2+ 2 131.0503 -3.36
  171.0416 C9H6F3+ 2 171.0416 0
  178.0779 C14H10+ 3 178.0777 1.03
  179.0811 C13[13]CH10+ 1 179.0816 -3
  197.0207 C10H4F3O+ 2 197.0209 -0.87
  199.0361 C10H6F3O+ 2 199.0365 -1.92
  207.0604 C15H8F+ 3 207.0605 -0.18
  209.0767 C15H10F+ 3 209.0761 2.73
  225.0159 C11H4F3O2+ 4 225.0158 0.53
  227.0668 C15H9F2+ 2 227.0667 0.63
  228.067 C14[13]CH9F2+ 1 228.0706 -15.64
  229.0822 C15H11F2+ 2 229.0823 -0.55
  237.0705 C16H10FO+ 3 237.071 -2.13
  238.0467 C15H6F2N+ 4 238.0463 1.75
  243.0257 C14H5F2O2+ 4 243.0252 1.93
  247.0734 C17H11O2+ 3 247.0754 -7.79
  248.0763 C16[13]CH11O2+ 1 248.0793 -11.86
  249.0862 C15[13]C2H11O2+ 1 249.0826 14.31
  255.0605 C16H9F2O+ 2 255.0616 -4.3
  256.0581 C12H9F3NO2+ 4 256.058 0.49
  257.0766 C16H11F2O+ 2 257.0772 -2.62
  258.0795 C15[13]CH11F2O+ 1 258.0812 -6.42
  259.0732 C16H10F3+ 3 259.0729 0.96
  265.0833 C15H12F3O+ 3 265.0835 -0.83
  275.0679 C16H10F3O+ 2 275.0678 0.14
  276.0709 C15[13]CH10F3O+ 1 276.0717 -2.93
  277.0832 C16H12F3O+ 2 277.0835 -1.07
  278.0862 C15[13]CH12F3O+ 1 278.0874 -4.1
  278.1158 C16H15F3N+ 1 278.1151 2.51
  286.1042 C17H14F2NO+ 2 286.1038 1.4
  288.0992 C17H13F3N+ 2 288.0995 -1.02
  289.1021 C16[13]CH13F3N+ 1 289.1034 -4.49
  303.0629 C17H10F3O2+ 1 303.0627 0.55
  304.066 C16[13]CH10F3O2+ 1 304.0666 -2.28
  306.1103 C17H15F3NO+ 1 306.11 0.77
  307.1133 C16[13]CH15F3NO+ 1 307.1139 -2.09
  314.0977 C18H14F2NO2+ 1 314.0987 -3.26
  316.094 C18H13F3NO+ 1 316.0944 -1.09
  334.1054 C18H15F3NO2+ 1 334.1049 1.43
  335.1085 C17[13]CH15F3NO2+ 1 335.1088 -1.09
  336.1107 C16[13]C2H15F3NO2+ 1 336.1122 -4.48
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  58.0284 73004 80
  77.038 5796 6
  95.0488 7508 8
  103.0545 49188 54
  105.0341 457488 506
  106.0374 25576 28
  120.0816 102320 113
  121.0846 8912 9
  131.0498 29816 33
  171.0416 25036 27
  178.0779 81448 90
  179.0811 9368 10
  197.0207 7404 8
  199.0361 15464 17
  207.0604 12768 14
  209.0767 12288 13
  225.0159 32724 36
  227.0668 71924 79
  228.067 16604 18
  229.0822 11608 12
  237.0705 8700 9
  238.0467 6424 7
  243.0257 14444 15
  247.0734 902336 999
  248.0763 171100 189
  249.0862 16900 18
  255.0605 4696 5
  256.0581 22936 25
  257.0766 38592 42
  258.0795 6568 7
  259.0732 5292 5
  265.0833 4608 5
  275.0679 236592 261
  276.0709 42292 46
  277.0832 79904 88
  278.0862 12024 13
  278.1158 5036 5
  286.1042 10724 11
  288.0992 29260 32
  289.1021 5120 5
  303.0629 243964 270
  304.066 45596 50
  306.1103 244188 270
  307.1133 39656 43
  314.0977 6392 7
  316.094 21236 23
  334.1054 725744 803
  335.1085 197164 218
  336.1107 15928 17
//