ACCESSION: MSBNK-Eawag-EQ01132105
RECORD_TITLE: Triflumizole FM-6-1; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ar1-1920000000-255e2541c3e83cbdc50c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.07
  131.0603 C8H7N2+ 1 131.0604 -0.77
  153.0389 C8H5F2N+ 2 153.0385 2.85
  160.0426 C9H5FN2+ 1 160.0431 -3.31
  160.9971 C7H4ClF2+ 2 160.9964 4.07
  163.006 C8H4ClN2+ 2 163.0058 1.57
  166.0291 C8H7ClN2+ 2 166.0292 -1.05
  168.0011 C8H4ClFN+ 2 168.0011 0.12
  176.0073 C7H5ClF2N+ 2 176.0073 0.07
  178.9873 C7H3ClF3+ 1 178.987 1.86
  180.0493 C9H6F2N2+ 1 180.0494 -0.29
  183.9962 C8H4ClFNO+ 1 183.996 1.29
  185.9917 C8H3ClF2N+ 2 185.9917 -0.01
  188.0075 C8H5ClF2N+ 2 188.0073 0.75
  195.0121 C9H5ClFN2+ 2 195.012 0.42
  200.0563 C9H7F3N2+ 1 200.0556 3.65
  205.9985 C8H4ClF3N+ 1 205.9979 2.83
  213.023 C9H7ClFN2O+ 1 213.0225 2.3
  215.0186 C12H3F2NO+ 3 215.0177 4.05
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0542 9611978 639
  131.0603 1483067.9 98
  153.0389 1454458.6 96
  160.0426 1916744 127
  160.9971 3384715.8 225
  163.006 8108645 539
  166.0291 3977946 264
  168.0011 9316120 620
  176.0073 15009100 999
  178.9873 3505253.8 233
  180.0493 5346089.5 355
  183.9962 3067508 204
  185.9917 4432559.5 295
  188.0075 7349925.5 489
  195.0121 13246252 881
  200.0563 4849819 322
  205.9985 7174552 477
  213.023 4404699 293
  215.0186 7271598 483
//