ACCESSION: MSBNK-Athens_Univ-AU255304
RECORD_TITLE: Dimethachlor OA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.413 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$SPLASH: splash10-001i-0900000000-4c9438c755482e4817c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.056 C8H7N+ 2 117.0573 -10.97
  118.0636 C5H10O3+ 2 118.0624 9.46
  120.081 C8H10N+ 2 120.0808 1.45
  130.0645 C9H8N+ 2 130.0651 -4.55
  131.0714 C6H11O3+ 2 131.0703 8.48
  132.0793 C6H12O3+ 2 132.0781 8.86
  133.0484 C5H9O4+ 1 133.0495 -8.81
  133.0857 C6H13O3+ 2 133.0859 -1.58
  146.0959 C10H12N+ 2 146.0964 -3.38
  148.1106 C7H16O3+ 2 148.1094 8.35
  220.0953 C12H14NO3+ 1 220.0968 -6.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  117.056 1588 480
  118.0636 1776 536
  120.081 364 110
  130.0645 1628 492
  131.0714 2556 772
  132.0793 3304 999
  133.0484 336 101
  133.0857 1532 463
  146.0959 684 206
  148.1106 1592 481
  220.0953 376 113
//