ACCESSION: MSBNK-Athens_Univ-AU202901
RECORD_TITLE: Acetochlor-OXA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.10
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 2029

CH$NAME: Acetochlor-OXA
CH$NAME: Acetochlor OA
CH$NAME: 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₄
CH$EXACT_MASS: 265.1314081
CH$SMILES: CCOCN(C(=O)C(O)=O)C1=C(C)C=CC=C1CC
CH$IUPAC: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
CH$LINK: CAS 194992-44-4
CH$LINK: CHEBI 83451
CH$LINK: PUBCHEM CID:15842091
CH$LINK: INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170690
CH$LINK: COMPTOX DTXSID1037484

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 6.6 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$FOCUSED_ION: BASE_PEAK 150.1115
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1387
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$SPLASH: splash10-00di-0190000000-729b54f3805d018a08d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.0937 C11H12NO+ 1 174.0913 13.38
  205.0226 C9H5N2O4+ 2 205.0244 -8.85
  220.0961 C12H14NO3+ 1 220.0968 -3.12
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  174.0937 316 275
  205.0226 412 359
  220.0961 1144 999
//