ACCESSION: MSBNK-Eawag-EQ305706
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 90; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 302.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709
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$SPLASH: splash10-0a4j-9200000000-d2de48348c69fa488262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  53.0387 C4H5+ 1 53.0386 2.52
  55.0543 C4H7+ 1 55.0542 1.88
  67.0543 C5H7+ 1 67.0542 0.8
  69.0699 C5H9+ 1 69.0699 0.34
  79.0543 C6H7+ 1 79.0542 0.8
  97.1012 C7H13+ 1 97.1012 0.44
  106.0288 C6H4NO+ 1 106.0287 0.85
  114.0106 C5H5ClN+ 2 114.0105 0.67
  114.9946 C5H4ClO+ 2 114.9945 1.14
  142.0056 C6H5ClNO+ 2 142.0054 1.42
  143.0134 C6H6ClNO+ 2 143.0132 0.82
  175.9663 C6H4Cl2NO+ 2 175.9664 -0.88
  177.9825 C6H6Cl2NO+ 1 177.9821 2.5
  201.9824 C8H6Cl2NO+ 2 201.9821 1.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0023 184249.4 5
  53.0387 2130462.4 60
  55.0543 34952088.6 999
  67.0543 146146.4 4
  69.0699 7018631.4 200
  79.0543 105107.4 3
  97.1012 24974157.6 713
  106.0288 389765.3 11
  114.0106 942059.3 26
  114.9946 86999.4 2
  142.0056 3210316.2 91
  143.0134 14043323.1 401
  175.9663 84897.8 2
  177.9825 176716.3 5
  201.9824 90034.4 2
//