ACCESSION: MSBNK-Eawag-EQ01132101
RECORD_TITLE: Triflumizole FM-6-1; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-9affe55638396653621a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  278.0544 C12H12ClF3NO+ 1 278.0554 -3.53
  295.0819 C12H15ClF3N2O+ 1 295.082 -0.08
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  278.0544 5215298 8
  295.0819 624933120 999
//