ACCESSION: MSBNK-Athens_Univ-AU322105
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.2 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$SPLASH: splash10-001i-0900000000-c01079454226a1cd4915
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0527 C3H12ClO2+ 2 115.052 5.97
  117.0555 C2H12ClNO2+ 2 117.0551 3.59
  118.0644 C8H8N+ 2 118.0651 -6.37
  119.0675 C3H9N3O2+ 1 119.0689 -12.12
  130.064 C3H13ClNO2+ 2 130.0629 8.04
  131.0729 C9H9N+ 2 131.073 -0.65
  133.0876 C9H11N+ 2 133.0886 -7.3
  134.091 C8[13]CH11N+ 1 134.0918 -5.97
  144.0787 C4H15ClNO2+ 2 144.0786 1.14
  145.0874 C4H16ClNO2+ 2 145.0864 6.86
  146.0945 C4H17ClNO2+ 2 146.0942 1.7
  148.1115 C10H14N+ 2 148.1121 -3.98
  149.1133 C5H15N3O2+ 1 149.1159 -17.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0527 968 27
  117.0555 2388 68
  118.0644 1964 56
  119.0675 304 8
  130.064 1324 38
  131.0729 844 24
  133.0876 34796 999
  134.091 3376 96
  144.0787 600 17
  145.0874 484 13
  146.0945 608 17
  148.1115 3084 88
  149.1133 592 16
//