ACCESSION: MSBNK-Eawag-EQ360052
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3600

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)C2=CC=CC=C2)C3=CC(=CC=C3)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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 332.0898
MS$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 1.9.6

PK$SPLASH: splash10-001i-0009000000-4f3aad5fb625a0285bc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0611 C8H8NO- 1 134.0611 -0.06
  145.027 C7H4F3- 1 145.0271 -0.47
  183.0294 C9H4F3N- 1 183.0301 -4.06
  185.0217 C9H4F3O- 2 185.022 -1.58
  186.056 C11H8NO2- 1 186.0561 -0.01
  198.0535 C10H7F3N- 1 198.0536 -0.54
  247.0739 C15H10F3- 1 247.074 -0.24
  255.0511 C12H8F3NO2- 2 255.0513 -0.59
  275.0688 C16H10F3O- 1 275.0689 -0.38
  291.0635 C16H10F3O2- 1 291.0638 -1.26
  304.0955 C17H13F3NO- 1 304.0955 0.12
  317.0672 C17H10F3NO2- 1 317.0669 0.85
  331.0831 C18H12F3NO2- 1 331.0826 1.47
  332.0903 C18H13F3NO2- 1 332.0904 -0.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  134.0611 906133.1 2
  145.027 1665306.8 4
  183.0294 912987.6 2
  185.0217 1111799.1 2
  186.056 1071757.2 2
  198.0535 2991735 7
  247.0739 17722434 46
  255.0511 657250.3 1
  275.0688 3922533 10
  291.0635 449352.5 1
  304.0955 5341160 13
  317.0672 739002.9 1
  331.0831 519940.5 1
  332.0903 381238720 999
//