ACCESSION: MSBNK-Eawag-EQ305703
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0002-9101000000-465903e20880fa16797d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.7
  55.0542 C4H7+ 1 55.0542 -1.03
  69.0699 C5H9+ 1 69.0699 -0.1
  97.1012 C7H13+ 1 97.1012 0.14
  125.0961 C8H13O+ 1 125.0961 -0.01
  142.0055 C6H5ClNO+ 2 142.0054 0.58
  143.0133 C6H6ClNO+ 2 143.0132 0.4
  177.9821 C6H6Cl2NO+ 2 177.9821 0.02
  284.0607 C14H16Cl2NO+ 1 284.0603 1.18
  302.0709 C14H18Cl2NO2+ 1 302.0709 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0387 364394.5 1
  55.0542 3190824.9 15
  69.0699 4584534.1 21
  97.1012 211045887.1 999
  125.0961 450124.5 2
  142.0055 9810161.4 46
  143.0133 11051651.3 52
  177.9821 8743413.4 41
  284.0607 530616.6 2
  302.0709 39158390.2 185
//