MassBank Record: UF406454



 Flurtamone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406454
RECORD_TITLE: Flurtamone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4064

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$EXACT_MASS: 333.0977 CH$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$LINK: PUBCHEM CID:91755 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82853
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.285 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0002-0192000000-69bf6e9dd501591c7d39 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0612 C8H8NO- 1 134.0611 0.67 145.0272 C7H4F3- 1 145.0271 0.84 171.0322 C10H5NO2- 1 171.0326 -2.3 183.0302 C9H4F3N- 1 183.0301 0.1 185.022 C9H4F3O- 1 185.022 0.22 186.0562 C11H8NO2- 1 186.0561 0.97 198.0538 C10H7F3N- 1 198.0536 0.87 214.0246 C10H5F3O2- 2 214.0247 -0.44 227.0681 C15H9F2- 2 227.0678 1.58 239.0201 C11H4F3NO2- 1 239.02 0.52 245.0583 C15H8F3- 1 245.0584 -0.36 247.074 C15H10F3- 1 247.074 0.15 254.043 C12H7F3NO2- 2 254.0434 -1.76 255.0619 C16H9F2O- 1 255.0627 -3.2 259.0743 C16H10F3- 1 259.074 0.94 272.0728 C18H10NO2- 1 272.0717 4.14 273.0766 C16H10F3N- 1 273.0771 -1.72 274.061 C16H9F3O- 1 274.0611 -0.28 275.0689 C16H10F3O- 1 275.0689 -0.22 277.0844 C16H12F3O- 1 277.0846 -0.74 286.0845 C17H11F3N- 1 286.0849 -1.32 304.0955 C17H13F3NO- 1 304.0955 -0.01 316.0588 C17H9F3NO2- 1 316.0591 -1.05 317.0667 C17H10F3NO2- 1 317.0669 -0.6 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 134.0612 3338 7 145.0272 13182.2 27 171.0322 4625.8 9 183.0302 9781.4 20 185.022 32811.9 69 186.0562 19312.8 40 198.0538 20378.5 42 214.0246 5335.2 11 227.0681 9224.6 19 239.0201 5075 10 245.0583 3149.1 6 247.074 474727.5 999 254.043 10215.5 21 255.0619 12732.9 26 259.0743 7226.1 15 272.0728 2871.6 6 273.0766 7871.4 16 274.061 16078.6 33 275.0689 181126.7 381 277.0844 3977.9 8 286.0845 12664.5 26 304.0955 118501.3 249 316.0588 7603.2 16 317.0667 72803.6 153 //