ACCESSION: MSBNK-Athens_Univ-AU255306
RECORD_TITLE: Dimethachlor OA; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.8 eV
AC$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 5.420 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$FOCUSED_ION: BASE_PEAK 222.0429
MS$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$SPLASH: splash10-00di-0790000000-f60f8c79b99b26917cbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0565 C8H7N+ 2 117.0573 -7.05
  118.0666 C8H8N+ 1 118.0651 12.27
  120.0813 C8H10N+ 1 120.0808 3.97
  130.0657 C9H8N+ 2 130.0651 4.36
  131.0723 C9H9N+ 2 131.073 -5.26
  132.0801 C9H10N+ 2 132.0808 -4.75
  133.0874 C9H11N+ 2 133.0886 -8.77
  146.0966 C10H12N+ 2 146.0964 1.25
  147.1004 C7H15O3+ 1 147.1016 -7.83
  148.075 C9H10NO+ 2 148.0757 -4.44
  148.1117 C10H14N+ 2 148.1121 -2.29
  149.1163 C9[13]CH14N+ 1 149.116 2.31
  176.1062 C11H14NO+ 2 176.107 -4.41
  177.1101 C10[13]CH14NO+ 1 177.1109 -4.48
  178.1235 C11H16NO+ 2 178.1226 5.03
  192.1031 C11H14NO2+ 1 192.1019 6.23
  206.1176 C12H16NO2+ 1 206.1176 0.06
  220.0964 C12H14NO3+ 1 220.0968 -1.7
  221.1 C11[13]CH14NO3+ 1 221.1007 -3.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  117.0565 416 16
  118.0666 488 19
  120.0813 416 16
  130.0657 300 12
  131.0723 1804 72
  132.0801 5024 202
  133.0874 1128 45
  146.0966 1968 79
  147.1004 584 23
  148.075 792 31
  148.1117 7000 281
  149.1163 908 36
  176.1062 1996 80
  177.1101 308 12
  178.1235 1380 55
  192.1031 472 18
  206.1176 792 31
  220.0964 24820 999
  221.1 3220 129
//