ACCESSION: MSBNK-Athens_Univ-AU322103
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 224.0834
MS$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$SPLASH: splash10-0002-0900000000-f52ff25232f98c3079c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0564 C8H7N+ 2 117.0573 -8.08
  118.0636 C2H13ClNO2+ 2 118.0629 5.65
  120.0796 C2H15ClNO2+ 2 120.0786 8.49
  131.0711 C3H14ClNO2+ 2 131.0708 2.35
  132.0799 C9H10N+ 2 132.0808 -6.57
  133.0878 C9H11N+ 2 133.0886 -5.66
  134.091 C4H12N3O2+ 2 134.0924 -10.65
  144.0796 C4H15ClNO2+ 2 144.0786 6.73
  145.0888 C10H11N+ 2 145.0886 1.28
  146.0955 C10H12N+ 2 146.0964 -6.02
  147.1036 C10H13N+ 2 147.1043 -4.48
  148.1112 C10H14N+ 2 148.1121 -5.94
  149.0941 C10H13O+ 2 149.0961 -13.51
  158.0967 C11H12N+ 2 158.0964 1.9
  159.1161 C12H15+ 2 159.1168 -4.48
  160.1096 C5H19ClNO2+ 2 160.1099 -1.76
  171.1021 C6H18ClNO2+ 2 171.1021 0.11
  173.0832 C11H11NO+ 1 173.0835 -1.93
  188.1068 C12H14NO+ 1 188.107 -0.81
  206.0731 C12H13ClN+ 1 206.0731 -0.06
  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
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  117.0564 516 10
  118.0636 396 8
  120.0796 500 10
  131.0711 352 7
  132.0799 3996 83
  133.0878 22588 470
  134.091 2100 43
  144.0796 372 7
  145.0888 560 11
  146.0955 412 8
  147.1036 1164 24
  148.1112 47984 999
  149.0941 724 15
  158.0967 312 6
  159.1161 324 6
  160.1096 448 9
  171.1021 652 13
  173.0832 528 10
  188.1068 528 10
  206.0731 608 12
  224.0828 2588 53
  225.0856 620 12
  226.0801 836 17
//