MassBank Record: AU206004

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Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206004
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 330.1361 MS$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$SPLASH: splash10-0w29-0950000000-21d6b5841604a860849f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.08 C8H10N+ 3 120.0808 -6.23 130.0639 C9H8N+ 3 130.0651 -9.43 131.0724 C9H9N+ 3 131.073 -4.31 132.08 C9H10N+ 3 132.0808 -5.83 133.0875 C9H11N+ 3 133.0886 -8.42 134.0949 C6H14O3+ 3 134.0937 8.59 135.1006 C6H15O3+ 1 135.1016 -7.01 136.1104 C6H16O3+ 3 136.1094 7.53 143.0853 C11H11+ 1 143.0855 -1.87 144.0798 C10H10N+ 3 144.0808 -7.02 145.0871 C7H13O3+ 3 145.0859 8.28 146.095 C7H14O3+ 3 146.0937 8.51 148.0749 C9H10NO+ 3 148.0757 -5.39 148.1106 C7H16O3+ 3 148.1094 8.38 158.0946 C8H14O3+ 3 158.0937 5.27 158.1078 C12H14+ 2 158.109 -7.51 159.1032 C11H13N+ 3 159.1043 -6.6 160.111 C11H14N+ 3 160.1121 -6.76 161.1139 C6H15N3O2+ 1 161.1159 -11.98 175.1307 C9H19O3+ 1 175.1329 -12.49 176.106 C11H14NO+ 3 176.107 -5.51 176.1421 C12H18N+ 3 176.1434 -7.49 177.1473 C9H21O3+ 1 177.1485 -6.97 188.1055 C9H16O4+ 3 188.1043 6.1 202.1215 C13H16NO+ 3 202.1226 -5.64 203.1249 C12[13]CH16NO+ 1 203.1265 -8.15 216.1397 C8H24O4S+ 4 216.139 3.25 234.149 C14H20NO2+ 3 234.1489 0.49 298.1096 C14H20NO4S+ 1 298.1108 -4 299.1151 C14H21NO4S+ 1 299.1186 -11.57 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 120.08 552 28 130.0639 404 20 131.0724 460 23 132.08 2088 108 133.0875 1020 52 134.0949 1808 93 135.1006 316 16 136.1104 832 43 143.0853 1104 57 144.0798 1808 93 145.0871 2244 116 146.095 2864 148 148.0749 372 19 148.1106 900 46 158.0946 1080 56 158.1078 416 21 159.1032 1464 76 160.111 14184 736 161.1139 2212 114 175.1307 2072 107 176.106 332 17 176.1421 3836 199 177.1473 524 27 188.1055 1232 63 202.1215 19232 999 203.1249 3412 177 216.1397 512 26 234.149 580 30 298.1096 1844 95 299.1151 376 19 //