ACCESSION: MSBNK-Eawag-EQ01132104
RECORD_TITLE: Triflumizole FM-6-1; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0cfs-3980000000-03d50f09cf8d460e4216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.7
  73.0649 C4H9O+ 2 73.0648 2.1
  150.0102 C11H2O+ 2 150.01 1.5
  163.0057 C8H4ClN2+ 2 163.0058 -0.2
  176.0075 C7H5ClF2N+ 2 176.0073 1.03
  180.0499 C9H6F2N2+ 2 180.0494 3.01
  185.9913 C8H3ClF2N+ 2 185.9917 -1.82
  188.0075 C8H5ClF2N+ 2 188.0073 0.83
  195.0123 C9H5ClFN2+ 3 195.012 1.51
  200.0561 C9H7F3N2+ 1 200.0556 2.66
  205.9983 C8H4ClF3N+ 2 205.9979 1.79
  213.0223 C9H7ClFN2O+ 2 213.0225 -1.14
  215.0183 C12H3F2NO+ 3 215.0177 2.78
  233.0298 C9H8ClF2N2O+ 1 233.0288 4.46
  253.0347 C9H9ClF3N2O+ 2 253.035 -1.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0543 16560960 722
  73.0649 3129950.5 136
  150.0102 1539996.5 67
  163.0057 6622964 288
  176.0075 18507294 807
  180.0499 2327521.8 101
  185.9913 2641324.2 115
  188.0075 6796611.5 296
  195.0123 14266725 622
  200.0561 4547366 198
  205.9983 9007763 393
  213.0223 7972858.5 347
  215.0183 22894022 999
  233.0298 1667489.1 72
  253.0347 2363982 103
//