ACCESSION: MSBNK-Eawag-EQ305753
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 NEGATIVE
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 11.6 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: splash10-03di-0090000000-f9bd5d53baa0599a3bbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
138.9832 C6H2ClNO- 1 138.983 1.3
155.9858 C6H3ClNO2- 1 155.9858 0.19
166.9779 C7H2ClNO2- 1 166.978 -0.27
167.9858 C7H3ClNO2- 1 167.9858 0
174.9596 C6H3Cl2NO- 2 174.9597 -0.62
180.9937 C8H4ClNO2- 1 180.9936 0.53
182.9726 C7H2ClNO3- 2 182.9729 -1.42
185.0847 C12H11NO- 1 185.0846 0.63
192.9936 C9H4ClNO2- 1 192.9936 0.03
194.0013 C9H5ClNO2- 1 194.0014 -0.77
195.0093 C9H6ClNO2- 1 195.0093 0.28
200.0719 C12H10NO2- 1 200.0717 0.79
207.0092 C10H6ClNO2- 1 207.0093 -0.26
208.0171 C10H7ClNO2- 1 208.0171 0
212.0718 C13H10NO2- 1 212.0717 0.37
213.0796 C13H11NO2- 1 213.0795 0.53
220.0171 C11H7ClNO2- 1 220.0171 0.05
221.0249 C11H8ClNO2- 1 221.0249 -0.2
228.1031 C14H14NO2- 1 228.103 0.6
248.0484 C13H11ClNO2- 1 248.0484 0.16
249.0563 C13H12ClNO2- 1 249.0562 0.18
264.0797 C14H15ClNO2- 1 264.0797 0.15
300.0564 C14H16Cl2NO2- 1 300.0564 0.07
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
138.9832 43975.4 4
155.9858 23206.7 2
166.9779 134318.9 12
167.9858 207638.9 19
174.9596 122716.8 11
180.9937 37696.8 3
182.9726 50519.4 4
185.0847 80321.5 7
192.9936 24040.5 2
194.0013 26801.1 2
195.0093 151065.9 13
200.0719 11068.8 1
207.0092 27151.5 2
208.0171 33658.2 3
212.0718 39494.4 3
213.0796 109620.8 10
220.0171 39349.1 3
221.0249 599716.6 55
228.1031 58398.4 5
248.0484 269081.5 24
249.0563 2720520.5 249
264.0797 10891707 999
300.0564 450929.9 41
//
