ACCESSION: MSBNK-Athens_Univ-AU206002
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
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 2060

CH$NAME: Metolachlor-ESA
CH$NAME: Metolachlor esa
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₅S
CH$EXACT_MASS: 329.1296938
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS 171118-09-5
CH$LINK: CHEBI 83679
CH$LINK: PUBCHEM CID:6426849
CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932269
CH$LINK: COMPTOX DTXSID1037567

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 7.1 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$FOCUSED_ION: BASE_PEAK 330.1368
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
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$SPLASH: splash10-0002-0090000000-2429fa4e3db4c25701d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.1132 C3H20O3S+ 3 136.1128 3.54
  160.1132 C5H20O3S+ 4 160.1128 2.88
  174.1265 C12H16N+ 3 174.1277 -6.87
  175.1357 C12H17N+ 4 175.1356 0.64
  176.1415 C9H20O3+ 3 176.1407 4.57
  202.1223 C13H16NO+ 4 202.1226 -1.65
  203.1253 C10H19O4+ 1 203.1278 -12.33
  217.1457 C14H19NO+ 3 217.1461 -1.94
  258.0784 C11H16NO4S+ 2 258.0795 -4.11
  298.1108 C14H20NO4S+ 1 298.1108 0.03
  300.1098 C14H20NO4[34]S+ 1 300.1071 9.15
  301.109 C14H21O5S+ 1 301.1104 -4.76
  330.1363 C15H24NO5S+ 1 330.137 -2.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  136.1132 356 5
  160.1132 612 9
  174.1265 540 8
  175.1357 880 13
  176.1415 1380 20
  202.1223 2032 30
  203.1253 560 8
  217.1457 644 9
  258.0784 1120 16
  298.1108 65956 999
  300.1098 2772 41
  301.109 396 5
  330.1363 1156 17
//