ACCESSION: MSBNK-Eawag-EQ00305755
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-006t-0590000000-66f0969575e47e653837
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0062 C6HNO- 1 103.0064 -1.31
  138.9831 C6H2ClNO- 1 138.983 0.21
  155.9858 C6H3ClNO2- 1 155.9858 -0.17
  157.0534 C10H7NO- 1 157.0533 0.74
  167.9858 C7H3ClNO2- 1 167.9858 -0.11
  174.9597 C6H3Cl2NO- 2 174.9597 -0.11
  180.9937 C8H4ClNO2- 1 180.9936 0.37
  184.0406 C11H6NO2- 1 184.0404 0.97
  184.0768 C12H10NO- 1 184.0768 -0.15
  185.0484 C11H7NO2- 1 185.0482 0.74
  185.0845 C12H11NO- 1 185.0846 -0.63
  191.9858 C9H3ClNO2- 1 191.9858 0.22
  192.9935 C9H4ClNO2- 1 192.9936 -0.72
  194.0012 C9H5ClNO2- 1 194.0014 -1.25
  195.0093 C9H6ClNO2- 1 195.0093 0.11
  208.017 C10H7ClNO2- 1 208.0171 -0.36
  212.0717 C13H10NO2- 1 212.0717 0.17
  213.0799 C13H11NO2- 1 213.0795 1.55
  220.0171 C11H7ClNO2- 1 220.0171 0.22
  221.0248 C11H8ClNO2- 1 221.0249 -0.32
  234.0333 C12H9ClNO2- 1 234.0327 2.58
  248.0484 C13H11ClNO2- 1 248.0484 0.18
  249.0564 C13H12ClNO2- 1 249.0562 0.87
  264.08 C14H15ClNO2- 1 264.0797 1.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  103.0062 8410.1 26
  138.9831 69405.5 218
  155.9858 35524.2 111
  157.0534 15700.9 49
  167.9858 27263 85
  174.9597 10917 34
  180.9937 99980.3 314
  184.0406 20503.4 64
  184.0768 20812.4 65
  185.0484 15097.1 47
  185.0845 27514.6 86
  191.9858 10055.7 31
  192.9935 45407.4 142
  194.0012 59373.1 186
  195.0093 46060.7 144
  208.017 27019.3 85
  212.0717 41751.1 131
  213.0799 25664.8 80
  220.0171 138587.5 436
  221.0248 157892.3 496
  234.0333 14677 46
  248.0484 317475.1 999
  249.0564 118104 371
  264.08 59558.8 187
//
