ACCESSION: MSBNK-Eawag-EQ00305756
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00ed-0890000000-a1387a02f24e55afbc65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0063 C6HNO- 1 103.0064 -0.13
  120.0092 C6H2NO2- 1 120.0091 0.51
  138.9831 C6H2ClNO- 1 138.983 0.32
  155.9857 C6H3ClNO2- 1 155.9858 -0.56
  167.9859 C7H3ClNO2- 1 167.9858 0.8
  180.9936 C8H4ClNO2- 1 180.9936 -0.13
  184.0404 C11H6NO2- 1 184.0404 -0.27
  184.0766 C12H10NO- 1 184.0768 -0.81
  191.9861 C9H3ClNO2- 1 191.9858 1.49
  192.9935 C9H4ClNO2- 1 192.9936 -0.48
  194.0015 C9H5ClNO2- 1 194.0014 0.48
  195.009 C9H6ClNO2- 1 195.0093 -1.22
  208.0175 C10H7ClNO2- 1 208.0171 2.06
  212.0719 C13H10NO2- 1 212.0717 0.96
  220.0171 C11H7ClNO2- 1 220.0171 0.29
  221.0252 C11H8ClNO2- 1 221.0249 1.55
  248.0485 C13H11ClNO2- 1 248.0484 0.3
  249.0573 C13H12ClNO2- 1 249.0562 4.42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  103.0063 7337.9 44
  120.0092 12564.5 76
  138.9831 35985.1 218
  155.9857 19321.5 117
  167.9859 9853.9 59
  180.9936 91041.2 553
  184.0404 19764.2 120
  184.0766 22986.6 139
  191.9861 54763.1 332
  192.9935 47738.3 290
  194.0015 43328.7 263
  195.009 7353.2 44
  208.0175 17139.9 104
  212.0719 31977.2 194
  220.0171 164437.8 999
  221.0252 35623.1 216
  248.0485 137521.5 835
  249.0573 5325.8 32
//