ACCESSION: MSBNK-Eawag-EQ00305707
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-4ca4dff25dc2d0a98e8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.44
  52.0309 C4H4+ 1 52.0308 2.02
  53.0386 C4H5+ 1 53.0386 0.03
  54.0339 C3H4N+ 1 54.0338 1.28
  55.0542 C4H7+ 1 55.0542 0.26
  69.07 C5H9+ 1 69.0699 1.18
  79.0417 C5H5N+ 1 79.0417 0.82
  80.0494 C5H6N+ 1 80.0495 -0.92
  114.0104 C5H5ClN+ 2 114.0105 -0.58
  142.0059 C6H5ClNO+ 1 142.0054 3.17
  143.0133 C6H6ClNO+ 2 143.0132 0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0229 333242.4 11
  52.0309 450378.9 14
  53.0386 1958769.5 65
  54.0339 393528.4 13
  55.0542 30026376 999
  69.07 861261 28
  79.0417 499550.7 16
  80.0494 1190623.4 39
  114.0104 584012.4 19
  142.0059 354429.2 11
  143.0133 1662940.6 55
//