ACCESSION: MSBNK-Athens_Univ-AU322101
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3221

CH$NAME: Acetochlor
CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 34256-82-1
CH$LINK: CHEBI 2394
CH$LINK: KEGG C10925
CH$LINK: PUBCHEM CID:1988
CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1911
CH$LINK: COMPTOX DTXSID8023848

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0833
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0190000000-96dd7cfe965cfba92826
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0791 C3H15ClNO2+ 2 132.0786 4.07
  133.0859 C3H16ClNO2+ 2 133.0864 -3.93
  148.1112 C10H14N+ 2 148.1121 -5.78
  149.1142 C9[13]CH14N+ 1 149.1153 -7.38
  194.0738 C11H13ClN+ 2 194.0731 3.58
  210.0673 C14H10O2+ 2 210.0675 -0.96
  224.0828 C12H15ClNO+ 1 224.0837 -3.84
  225.0856 C11[13]CH15ClNO+ 1 225.0869 -5.78
  226.0801 C12H15[37]ClNO+ 1 226.081 -3.98
  227.0843 C11[13]CH15[37]ClNO+ 1 227.0841 0.88
  270.125 C14H21ClNO2+ 1 270.1255 -1.91
  271.1284 C13[13]CH21ClNO2+ 1 271.1279 1.84
  272.1223 C14H21[37]ClNO2+ 1 272.123 -2.57
  273.1272 C13[13]CH21[37]ClNO2+ 1 273.126 4.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  132.0791 380 6
  133.0859 640 10
  148.1112 9796 166
  149.1142 820 13
  194.0738 548 9
  210.0673 392 6
  224.0828 58676 999
  225.0856 6912 117
  226.0801 15408 262
  227.0843 1272 21
  270.125 10988 187
  271.1284 1588 27
  272.1223 3256 55
  273.1272 560 9
//