ACCESSION: MSBNK-Eawag-EQ305755
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3057

CH$NAME: Fenhexamid
CH$NAME: N-(2,3-dichloro-4-hydroxy-phenyl)-1-methyl-cyclohexanecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇Cl₂NO₂
CH$EXACT_MASS: 301.06363
CH$SMILES: O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2
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 126833-17-8
CH$LINK: PUBCHEM CID:213031
CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184726
CH$LINK: COMPTOX DTXSID3032549

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.0566
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-006t-0490000000-08783857e81ca2c49e80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0064 C6HNO- 1 103.0064 0.27
  120.0091 C6H2NO2- 1 120.0091 0.07
  132.0092 C7H2NO2- 1 132.0091 1.05
  138.9831 C6H2ClNO- 1 138.983 0.22
  154.9778 C6H2ClNO2- 1 154.978 -1.26
  155.9858 C6H3ClNO2- 1 155.9858 0.26
  157.0531 C10H7NO- 1 157.0533 -1.35
  159.0325 C9H5NO2- 1 159.0326 -0.55
  161.0486 C9H7NO2- 1 161.0482 2.13
  166.9779 C7H2ClNO2- 1 166.978 -0.15
  167.9857 C7H3ClNO2- 1 167.9858 -0.24
  168.0818 C12H10N- 1 168.0819 -0.2
  170.0255 C10H4NO2- 1 170.0248 4.4
  172.0402 C10H6NO2- 1 172.0404 -1.46
  174.9596 C6H3Cl2NO- 2 174.9597 -0.67
  180.9937 C8H4ClNO2- 1 180.9936 0.47
  182.9728 C7H2ClNO3- 2 182.9729 -0.32
  184.0404 C11H6NO2- 1 184.0404 -0.01
  184.0767 C12H10NO- 1 184.0768 -0.42
  185.0482 C11H7NO2- 1 185.0482 0.07
  185.0846 C12H11NO- 1 185.0846 -0.12
  191.986 C9H3ClNO2- 1 191.9858 1.3
  192.9936 C9H4ClNO2- 1 192.9936 -0.18
  194.0014 C9H5ClNO2- 1 194.0014 -0.05
  195.0093 C9H6ClNO2- 1 195.0093 0.03
  198.0559 C12H8NO2- 1 198.0561 -0.67
  200.0719 C12H10NO2- 1 200.0717 0.84
  200.1082 C13H14NO- 1 200.1081 0.81
  203.0952 C12H13NO2- 1 203.0952 -0.08
  206.0012 C10H5ClNO2- 1 206.0014 -1.16
  207.0091 C10H6ClNO2- 1 207.0093 -0.75
  208.0171 C10H7ClNO2- 1 208.0171 0.34
  212.0717 C13H10NO2- 1 212.0717 0.13
  213.0796 C13H11NO2- 1 213.0795 0.11
  216.0666 C12H10NO3- 3 216.0666 -0.12
  220.017 C11H7ClNO2- 1 220.0171 -0.23
  221.0248 C11H8ClNO2- 1 221.0249 -0.25
  228.1032 C14H14NO2- 1 228.103 1.04
  234.0324 C12H9ClNO2- 1 234.0327 -1.41
  248.0484 C13H11ClNO2- 1 248.0484 0.04
  249.0562 C13H12ClNO2- 1 249.0562 0.02
  264.0797 C14H15ClNO2- 1 264.0797 0.08
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  103.0064 35886.4 24
  120.0091 15513.8 10
  132.0092 22862.1 15
  138.9831 287547.8 196
  154.9778 20946.1 14
  155.9858 148330.8 101
  157.0531 52990.6 36
  159.0325 27981.6 19
  161.0486 7296.6 4
  166.9779 142252.9 97
  167.9857 179840.2 122
  168.0818 10669 7
  170.0255 7575 5
  172.0402 10711.6 7
  174.9596 92766.1 63
  180.9937 329551 225
  182.9728 36093.4 24
  184.0404 52650.3 35
  184.0767 84601.3 57
  185.0482 77213.8 52
  185.0846 169332 115
  191.986 36221.2 24
  192.9936 224599.4 153
  194.0014 256510.6 175
  195.0093 226553.8 154
  198.0559 11122.5 7
  200.0719 30925.8 21
  200.1082 40097.6 27
  203.0952 23877.8 16
  206.0012 7192.5 4
  207.0091 60925.5 41
  208.0171 138925.5 94
  212.0717 234999.5 160
  213.0796 168985 115
  216.0666 12610 8
  220.017 518649.4 354
  221.0248 1019432.2 696
  228.1032 31500.6 21
  234.0324 66759.1 45
  248.0484 1462321.2 999
  249.0562 1012622.1 691
  264.0797 581194.9 397
//