ACCESSION: MSBNK-Eawag-EQ305752
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0ik9-0095000000-337b7a77ce4e91bd6bf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.9859 C7H3ClNO2- 1 167.9858 0.48
  174.9589 C9ClO2- 2 174.9592 -1.77
  221.0251 C11H8ClNO2- 1 221.0249 1.02
  248.0482 C13H11ClNO2- 1 248.0484 -0.68
  249.0563 C13H12ClNO2- 1 249.0562 0.34
  264.0797 C14H15ClNO2- 1 264.0797 0.23
  300.0564 C14H16Cl2NO2- 1 300.0564 0.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  167.9859 37333.6 2
  174.9589 45012.5 3
  221.0251 53311.2 3
  248.0482 36441.6 2
  249.0563 404726.4 29
  264.0797 13822381.6 999
  300.0564 8747527.4 632
//