MSBNK-CASMI_2016-SM843853.txt

ACCESSION: MSBNK-CASMI_2016-SM843853
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8438
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$EXACT_MASS: 333.09766
CH$SMILES: CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(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$LINK: PUBCHEM CID:91755
CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82853
CH$LINK: COMPTOX DTXSID5058228
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.226 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 332.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0904
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0119000000-fbbe08478ccc50f32104
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.061 C8H8NO- 1 134.0611 -1.35
  145.027 C7H4F3- 1 145.0271 -0.6
  159.0423 C8H6F3- 1 159.0427 -2.26
  161.0217 C7H4F3O- 1 161.022 -1.87
  169.027 C9H4F3- 1 169.0271 -0.47
  171.0426 C9H6F3- 1 171.0427 -0.79
  183.03 C9H4F3N- 1 183.0301 -0.49
  185.0219 C9H4F3O- 1 185.022 -0.35
  186.0559 C11H8NO2- 1 186.0561 -0.6
  189.0166 C8H4F3O2- 2 189.0169 -1.56
  198.0535 C10H7F3N- 1 198.0536 -0.37
  207.0612 C15H8F- 1 207.0616 -1.61
  210.0535 C11H7F3N- 1 210.0536 -0.35
  227.0674 C15H9F2- 1 227.0678 -1.53
  239.0198 C11H4F3NO2- 2 239.02 -0.88
  240.0278 C11H5F3NO2- 2 240.0278 -0.15
  247.074 C15H10F3- 1 247.074 0.06
  254.0442 C12H7F3NO2- 1 254.0434 3.16
  255.0508 C12H8F3NO2- 2 255.0513 -1.95
  255.0626 C16H9F2O- 2 255.0627 -0.41
  259.0737 C16H10F3- 1 259.074 -1.13
  274.0608 C16H9F3O- 1 274.0611 -0.92
  275.069 C16H10F3O- 1 275.0689 0.35
  277.0851 C16H12F3O- 1 277.0846 1.77
  286.0845 C17H11F3N- 1 286.0849 -1.46
  288.0642 C16H9F3NO- 1 288.0642 0.06
  291.0643 C16H10F3O2- 1 291.0638 1.6
  304.0954 C17H13F3NO- 1 304.0955 -0.08
  314.0791 C18H11F3NO- 1 314.0798 -2.42
  316.0592 C17H9F3NO2- 1 316.0591 0.44
  317.0668 C17H10F3NO2- 1 317.0669 -0.46
  332.0904 C18H13F3NO2- 1 332.0904 -0.09
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  134.061 687015.7 16
  145.027 1181548.9 28
  159.0423 96209.9 2
  161.0217 153335.9 3
  169.027 439721.1 10
  171.0426 195043.3 4
  183.03 1203887.5 28
  185.0219 2266982.5 54
  186.0559 129861 3
  189.0166 102032.4 2
  198.0535 1101941.2 26
  207.0612 86505 2
  210.0535 75443.3 1
  227.0674 259733.3 6
  239.0198 55094.8 1
  240.0278 300256.8 7
  247.074 3469650.2 83
  254.0442 101828.9 2
  255.0508 55870.8 1
  255.0626 94340.4 2
  259.0737 67558.1 1
  274.0608 187826.4 4
  275.069 517912.2 12
  277.0851 142250.5 3
  286.0845 176946.6 4
  288.0642 72415.3 1
  291.0643 203077 4
  304.0954 685106.6 16
  314.0791 128479.6 3
  316.0592 422535 10
  317.0668 293056.7 7
  332.0904 41616596 999
//