ACCESSION: MSBNK-Athens_Univ-AU255302
RECORD_TITLE: Dimethachlor OA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2553

CH$NAME: Dimethachlor OA
CH$NAME: [(2,6-Dimethylphenyl)(2-methoxyethyl)amino](oxo)acetic acid
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$SMILES: COCCN(C(=O)C(O)=O)C1=C(C)C=CC=C1C
CH$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$LINK: CHEBI 83485
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.393 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$FOCUSED_ION: BASE_PEAK 222.0423
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0490000000-9481cf026f1d73e74159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0633 C6H10O3+ 2 130.0624 6.77
  131.0711 C6H11O3+ 2 131.0703 6.62
  132.08 C9H10N+ 2 132.0808 -5.84
  133.0858 C6H13O3+ 2 133.0859 -1.2
  146.0959 C10H12N+ 2 146.0964 -3.8
  147.1 C9[13]CH12N+ 1 147.1003 -2.55
  148.0749 C9H10NO+ 2 148.0757 -5.01
  148.111 C7H16O3+ 2 148.1094 10.73
  149.1132 C6[13]CH16O3+ 1 149.1133 -0.88
  176.1058 C11H14NO+ 2 176.107 -6.71
  177.1097 C8H17O4+ 1 177.1121 -13.5
  178.1216 C11H16NO+ 2 178.1226 -5.61
  192.1022 C11H14NO2+ 1 192.1019 1.4
  206.1158 C12H16NO2+ 1 206.1176 -8.51
  220.0957 C12H14NO3+ 1 220.0968 -5.12
  221.0995 C11[13]CH14NO3+ 1 221.1007 -5.66
  224.0388 C13H6NO3+ 1 224.0342 20.65
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  130.0633 304 8
  131.0711 1200 34
  132.08 3528 101
  133.0858 980 28
  146.0959 3080 88
  147.1 456 13
  148.0749 804 23
  148.111 3916 112
  149.1132 392 11
  176.1058 1972 56
  177.1097 348 9
  178.1216 1996 57
  192.1022 304 8
  206.1158 716 20
  220.0957 34868 999
  221.0995 4752 136
  224.0388 332 9
//