ACCESSION: MSBNK-Eawag-EQ305754
RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-03dj-0190000000-8b8b5eb9d7adb6236b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0063 C6HNO- 1 103.0064 -0.6
132.009 C7H2NO2- 1 132.0091 -0.47
138.9831 C6H2ClNO- 1 138.983 0.36
155.9859 C6H3ClNO2- 1 155.9858 0.96
157.0533 C10H7NO- 1 157.0533 0.05
159.0324 C9H5NO2- 1 159.0326 -1.3
161.0481 C9H7NO2- 1 161.0482 -0.66
166.978 C7H2ClNO2- 1 166.978 0.21
167.9858 C7H3ClNO2- 1 167.9858 0.36
174.9597 C6H3Cl2NO- 2 174.9597 -0.27
180.9939 C8H4ClNO2- 1 180.9936 1.52
182.9727 C7H2ClNO3- 2 182.9729 -0.98
184.0404 C11H6NO2- 1 184.0404 0.1
184.0769 C12H10NO- 1 184.0768 0.61
185.0479 C11H7NO2- 1 185.0482 -1.5
185.0847 C12H11NO- 1 185.0846 0.47
192.9935 C9H4ClNO2- 1 192.9936 -0.54
194.0013 C9H5ClNO2- 1 194.0014 -0.51
195.0093 C9H6ClNO2- 1 195.0093 0.23
200.0717 C12H10NO2- 1 200.0717 0.14
200.1084 C13H14NO- 1 200.1081 1.46
203.0953 C12H13NO2- 1 203.0952 0.41
207.0092 C10H6ClNO2- 1 207.0093 -0.26
208.017 C10H7ClNO2- 1 208.0171 -0.19
212.0719 C13H10NO2- 1 212.0717 1.03
213.0796 C13H11NO2- 1 213.0795 0.48
216.0666 C12H10NO3- 3 216.0666 -0.12
220.017 C11H7ClNO2- 1 220.0171 -0.41
221.0249 C11H8ClNO2- 1 221.0249 0.07
228.1031 C14H14NO2- 1 228.103 0.6
234.0328 C12H9ClNO2- 1 234.0327 0.13
248.0485 C13H11ClNO2- 1 248.0484 0.44
249.0563 C13H12ClNO2- 1 249.0562 0.34
264.0798 C14H15ClNO2- 1 264.0797 0.45
300.0564 C14H16Cl2NO2- 1 300.0564 0.27
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
103.0063 7679.3 1
132.009 21957.3 5
138.9831 117036.8 28
155.9859 71045.3 17
157.0533 21602.4 5
159.0324 8750.2 2
161.0481 9768.5 2
166.978 212104.5 52
167.9858 245863.7 60
174.9597 143053.1 35
180.9939 104233.9 25
182.9727 46620.8 11
184.0404 29931.1 7
184.0769 22874 5
185.0479 44919.7 11
185.0847 148226.7 36
192.9935 52744.5 12
194.0013 69766 17
195.0093 224180.3 54
200.0717 20343.4 4
200.1084 28648.4 7
203.0953 11864.3 2
207.0092 24180.5 5
208.017 96601.5 23
212.0719 99726.1 24
213.0796 206827.4 50
216.0666 19638.8 4
220.017 153512.3 37
221.0249 1006544.6 246
228.1031 64272.3 15
234.0328 26393.5 6
248.0485 659699.6 161
249.0563 2572490.4 630
264.0798 4073351.2 999
300.0564 37291.4 9
//
