ACCESSION: MSBNK-Athens_Univ-AU322104
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-001j-0900000000-35e9d0d0cce06ea92431
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 2 115.0542 -4.58
  117.056 C2H12ClNO2+ 2 117.0551 8
  118.0643 C8H8N+ 2 118.0651 -6.78
  120.0815 C8H10N+ 1 120.0808 6.2
  130.0647 C9H8N+ 2 130.0651 -3.11
  131.0711 C3H14ClNO2+ 2 131.0708 2.36
  133.0878 C9H11N+ 2 133.0886 -6.21
  134.0909 C8[13]CH11N+ 1 134.0918 -6.71
  144.0796 C4H15ClNO2+ 2 144.0786 6.99
  145.0882 C10H11N+ 2 145.0886 -2.55
  146.0959 C10H12N+ 2 146.0964 -3.29
  147.1021 C4H18ClNO2+ 2 147.1021 0.45
  148.1111 C10H14N+ 2 148.1121 -6.62
  149.1145 C9[13]CH14N+ 1 149.116 -9.73
  171.1032 C12H13N+ 2 171.1043 -5.92
  173.0808 C11H11NO+ 1 173.0835 -15.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0537 340 7
  117.056 1276 28
  118.0643 960 21
  120.0815 456 10
  130.0647 436 9
  131.0711 572 12
  133.0878 44296 999
  134.0909 3608 81
  144.0796 596 13
  145.0882 384 8
  146.0959 656 14
  147.1021 456 10
  148.1111 24156 544
  149.1145 2268 51
  171.1032 324 7
  173.0808 340 7
//