ACCESSION: MSBNK-Athens_Univ-AU322102
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-006t-0960000000-c834387f816d8ff4a9af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0794 C2H15ClNO2+ 2 120.0786 6.99
  131.0844 C4H16ClO2+ 2 131.0833 7.86
  132.0806 C9H10N+ 2 132.0808 -1.25
  133.0877 C9H11N+ 2 133.0886 -7.09
  134.0902 C8[13]CH11N+ 1 134.0918 -11.93
  146.0949 C4H17ClNO2+ 2 146.0942 4.67
  147.1026 C4H18ClNO2+ 2 147.1021 3.85
  148.1111 C10H14N+ 1 148.1121 -6.5
  149.095 C10H13O+ 2 149.0961 -6.99
  161.13 C12H17+ 1 161.1325 -15.56
  188.1077 C12H14NO+ 1 188.107 3.58
  206.0736 C12H13ClN+ 1 206.0731 2.57
  210.069 C11H13ClNO+ 2 210.068 4.78
  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
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0794 340 7
  131.0844 576 12
  132.0806 1288 27
  133.0877 4208 89
  134.0902 344 7
  146.0949 944 20
  147.1026 824 17
  148.1111 47104 999
  149.095 828 17
  161.13 704 14
  188.1077 516 10
  206.0736 560 11
  210.069 384 8
  224.0828 24864 527
  225.0856 3412 72
  226.0801 9380 199
  227.0843 552 11
//