ACCESSION: MSBNK-Eawag-EQ00305708
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3057

CH$NAME: Fenhexamid
CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₇Cl₂NO₂
CH$EXACT_MASS: 301.0636341
CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1
CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
CH$LINK: CAS 148-85-6
CH$LINK: CHEBI 81853
CH$LINK: KEGG C18593
CH$LINK: PUBCHEM CID:213031
CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184726

AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$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 10.255 min

MS$FOCUSED_ION: BASE_PEAK 302.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91
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 3.15.1.1

PK$SPLASH: splash10-0a4i-9000000000-2357cc7503f8bf04c5cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.73
  51.023 C4H3+ 1 51.0229 0.52
  52.0181 C3H2N+ 1 52.0182 -0.78
  52.0308 C4H4+ 1 52.0308 -0.03
  53.0386 C4H5+ 1 53.0386 0.46
  55.0542 C4H7+ 1 55.0542 0.12
  69.0699 C5H9+ 1 69.0699 -0.15
  79.0418 C5H5N+ 1 79.0417 1.3
  80.0494 C5H6N+ 1 80.0495 -0.92
  114.0107 C5H5ClN+ 1 114.0105 1.5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0151 366934.8 35
  51.023 486876.7 47
  52.0181 245089.6 23
  52.0308 763305.8 73
  53.0386 1461065 141
  55.0542 10311233 999
  69.0699 198391.4 19
  79.0418 211380.5 20
  80.0494 807892.4 78
  114.0107 348255.9 33
//