ACCESSION: MSBNK-Eawag-EQ01132103
RECORD_TITLE: Triflumizole FM-6-1; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11321

CH$NAME: Triflumizole FM-6-1
CH$NAME: Ethanimidamide, N-(4-chloro-2-(trifluoromethyl)phenyl)-2-propoxy-
CH$NAME: N`-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄ClF₃N₂O
CH$EXACT_MASS: 294.0747
CH$SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N
CH$IUPAC: InChI=1S/C12H14ClF3N2O/c1-2-5-19-7-11(17)18-10-4-3-8(13)6-9(10)12(14,15)16/h3-4,6H,2,5,7H2,1H3,(H2,17,18)
CH$LINK: CAS 131549-75-2
CH$LINK: PUBCHEM CID:13783710
CH$LINK: INCHIKEY IUACFNXZIIQVDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28681111

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322
AC$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 5.242 min

MS$FOCUSED_ION: BASE_PEAK 295.0817
MS$FOCUSED_ION: PRECURSOR_M/Z 295.082
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 3.11.0.1

PK$SPLASH: splash10-05mk-4490000000-8f652e84c5df8efdb6fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.21
  73.0648 C4H9O+ 1 73.0648 0.01
  166.0297 C8H7ClN2+ 2 166.0292 2.99
  176.0075 C7H5ClF2N+ 2 176.0073 1.2
  195.0122 C9H5ClFN2+ 3 195.012 1.12
  196.0135 C7H6ClF3N+ 2 196.0135 -0.21
  200.0559 C9H7F3N2+ 1 200.0556 1.82
  205.9977 C8H4ClF3N+ 2 205.9979 -0.73
  213.0223 C9H7ClFN2O+ 2 213.0225 -0.93
  215.0182 C12H3F2NO+ 2 215.0177 2.07
  233.0287 C9H8ClF2N2O+ 2 233.0288 -0.12
  248.0452 C11H10ClF3N+ 1 248.0448 1.62
  253.0349 C9H9ClF3N2O+ 2 253.035 -0.24
  295.0821 C12H15ClF3N2O+ 1 295.082 0.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0542 29836810 944
  73.0648 15533789 491
  166.0297 2067279.6 65
  176.0075 20201264 639
  195.0122 7561970.5 239
  196.0135 14937613 473
  200.0559 4447268.5 140
  205.9977 5165995 163
  213.0223 8067749 255
  215.0182 29667350 939
  233.0287 6491440 205
  248.0452 2339747.5 74
  253.0349 9303892 294
  295.0821 31545552 999
//