ACCESSION: MSBNK-Eawag-EQ00305754
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 10.237 min

MS$FOCUSED_ION: BASE_PEAK 300.0565
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46
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$SPLASH: splash10-01ot-0290000000-11511f2a098d41333147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9831 C6H2ClNO- 1 138.983 0.42
  155.9861 C6H3ClNO2- 1 155.9858 2.27
  166.9779 C7H2ClNO2- 1 166.978 -0.51
  167.9857 C7H3ClNO2- 1 167.9858 -0.56
  174.9599 C6H3Cl2NO- 2 174.9597 0.84
  180.9937 C8H4ClNO2- 1 180.9936 0.54
  185.0844 C12H11NO- 1 185.0846 -1.29
  192.9936 C9H4ClNO2- 1 192.9936 -0.09
  194.0017 C9H5ClNO2- 1 194.0014 1.51
  195.0093 C9H6ClNO2- 1 195.0093 0.03
  208.0169 C10H7ClNO2- 1 208.0171 -1.02
  212.0717 C13H10NO2- 1 212.0717 0.17
  213.0796 C13H11NO2- 1 213.0795 0.11
  220.017 C11H7ClNO2- 1 220.0171 -0.19
  221.0249 C11H8ClNO2- 1 221.0249 -0.04
  228.1035 C14H14NO2- 1 228.103 2.29
  248.0484 C13H11ClNO2- 1 248.0484 0.12
  249.0562 C13H12ClNO2- 1 249.0562 0.01
  264.0796 C14H15ClNO2- 1 264.0797 -0.12
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  138.9831 38902.9 65
  155.9861 18539.6 31
  166.9779 47693.8 80
  167.9857 60487.7 102
  174.9599 25313.3 42
  180.9937 40931.7 69
  185.0844 52973.8 89
  192.9936 16981.6 28
  194.0017 23637.3 40
  195.0093 66709.6 112
  208.0169 23814.1 40
  212.0717 28708.7 48
  213.0796 52762.8 89
  220.017 41445.1 70
  221.0249 256943.1 435
  228.1035 17081.8 28
  248.0484 200497.1 339
  249.0562 543951.3 921
  264.0796 589987.6 999
//