ACCESSION: MSBNK-Eawag-EQ305756
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 NEGATIVE
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 11.6 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: splash10-00dm-0790000000-114dd94e3ea7ff4fbc01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0063 C6HNO- 1 103.0064 -0.6
120.009 C6H2NO2- 1 120.0091 -0.52
132.0091 C7H2NO2- 1 132.0091 -0.39
138.9831 C6H2ClNO- 1 138.983 0.14
154.9779 C6H2ClNO2- 1 154.978 -0.09
155.9858 C6H3ClNO2- 1 155.9858 0.19
157.0532 C10H7NO- 1 157.0533 -0.4
159.0325 C9H5NO2- 1 159.0326 -0.74
166.9778 C7H2ClNO2- 1 166.978 -0.63
167.9859 C7H3ClNO2- 1 167.9858 0.48
168.0817 C12H10N- 1 168.0819 -0.85
170.0244 C10H4NO2- 1 170.0248 -2.19
172.0403 C10H6NO2- 1 172.0404 -0.77
174.9593 C9ClO2- 2 174.9592 0.63
180.9937 C8H4ClNO2- 1 180.9936 0.64
182.9726 C7H2ClNO3- 2 182.9729 -1.64
184.0405 C11H6NO2- 1 184.0404 0.64
184.0767 C12H10NO- 1 184.0768 -0.53
185.0481 C11H7NO2- 1 185.0482 -0.42
185.0848 C12H11NO- 1 185.0846 0.74
191.986 C9H3ClNO2- 1 191.9858 0.94
192.9936 C9H4ClNO2- 1 192.9936 0.08
194.0014 C9H5ClNO2- 1 194.0014 -0.26
195.0092 C9H6ClNO2- 1 195.0093 -0.54
198.0562 C12H8NO2- 1 198.0561 0.8
200.1082 C13H14NO- 1 200.1081 0.51
206.0017 C10H5ClNO2- 1 206.0014 1.12
207.0092 C10H6ClNO2- 1 207.0093 -0.46
208.0172 C10H7ClNO2- 1 208.0171 0.53
212.0717 C13H10NO2- 1 212.0717 -0.2
213.0794 C13H11NO2- 1 213.0795 -0.64
220.0171 C11H7ClNO2- 1 220.0171 -0.14
221.0248 C11H8ClNO2- 1 221.0249 -0.34
234.0329 C12H9ClNO2- 1 234.0327 0.56
248.0484 C13H11ClNO2- 1 248.0484 0.12
249.0563 C13H12ClNO2- 1 249.0562 0.42
264.0794 C14H15ClNO2- 1 264.0797 -0.95
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
103.0063 49449.7 49
120.009 12447.4 12
132.0091 23182.8 23
138.9831 240629.8 240
154.9779 32899 32
155.9858 125414 125
157.0532 47278.5 47
159.0325 26919.3 26
166.9778 25716.7 25
167.9859 55527.3 55
168.0817 8756.3 8
170.0244 7598.5 7
172.0403 9055.5 9
174.9593 21085.5 21
180.9937 406323 405
182.9726 30276.8 30
184.0405 85593 85
184.0767 76936.3 76
185.0481 61810.3 61
185.0848 56092.4 56
191.986 176132.9 175
192.9936 300089 299
194.0014 221595.7 221
195.0092 73341.1 73
198.0562 14132.5 14
200.1082 24541.1 24
206.0017 22358.6 22
207.0092 29195.4 29
208.0172 102601.8 102
212.0717 162590.6 162
213.0794 29165.2 29
220.0171 712270.1 711
221.0248 291409.6 290
234.0329 27716.7 27
248.0484 1000487.1 999
249.0563 108577.1 108
264.0794 31709.1 31
//
