ACCESSION: MSBNK-Athens_Univ-AU204401
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2044

CH$NAME: Dimethachlor-OXA
CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇NO₄
CH$EXACT_MASS: 251.1157580
CH$SMILES: COCCN(C(=O)C(O)=O)c1c(C)cccc1C
CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
CH$LINK: CAS 1086384-49-7
CH$LINK: CHEBI 83485
CH$LINK: PUBCHEM CID:86290105
CH$LINK: INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290253
CH$LINK: COMPTOX DTXSID80891458

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 5.1 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$FOCUSED_ION: BASE_PEAK 150.1113
MS$FOCUSED_ION: PRECURSOR_M/Z 252.123
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$SPLASH: splash10-00di-0090000000-9b0ed832739b938d6f39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.1072 C11H14NO+ 2 176.107 1.25
  178.1217 C11H16NO+ 2 178.1226 -5.35
  206.1165 C12H16NO2+ 1 206.1176 -5.14
  207.1222 C11[13]CH16NO2+ 1 207.1208 6.76
  220.096 C12H14NO3+ 1 220.0968 -3.81
  221.0989 C11[13]CH14NO3+ 1 221.1 -4.98
  222.1016 C10[13]C2H14NO3+ 1 222.1023 -3.15
  252.1223 C13[13]C2H18NO4+ 1 252.123 -2.83
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  176.1072 344 10
  178.1217 476 14
  206.1165 2860 84
  207.1222 708 20
  220.096 33944 999
  221.0989 4096 120
  222.1016 616 18
  252.1223 6192 182
//