MassBank Record: AU206003

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Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206003
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 330.1366 MS$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$SPLASH: splash10-0f6t-0590000000-094c5728a873144793f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0789 C6H12O3+ 3 132.0781 6.07 134.0954 C9H12N+ 3 134.0964 -7.73 136.1107 C6H16O3+ 3 136.1094 9.81 143.0847 C11H11+ 2 143.0855 -5.63 144.08 C10H10N+ 3 144.0808 -5.07 145.0857 C7H13O3+ 2 145.0859 -1.51 146.0954 C10H12N+ 3 146.0964 -7.06 158.0955 C11H12N+ 3 158.0964 -5.81 158.1077 C12H14+ 2 158.109 -8.27 159.1035 C11H13N+ 3 159.1043 -4.98 160.111 C11H14N+ 3 160.1121 -6.92 161.1139 C6H15N3O2+ 2 161.1159 -12.23 174.1262 C9H18O3+ 3 174.125 6.4 175.1333 C9H19O3+ 3 175.1329 2.64 176.1038 C8H16O4+ 2 176.1043 -2.67 176.1418 C9H20O3+ 3 176.1407 6.3 177.1445 C8H21N2S+ 2 177.142 14.11 188.1062 C12H14NO+ 3 188.107 -4 188.1465 C10H22NS+ 4 188.1467 -1.44 202.1213 C13H16NO+ 3 202.1226 -6.56 203.1254 C12[13]CH16NO+ 1 203.1265 -5.59 204.1286 C6H22NO4S+ 1 204.1264 10.76 216.1364 C11H20O4+ 3 216.1356 3.69 217.1464 C14H19NO+ 3 217.1461 1.14 234.1485 C14H20NO2+ 3 234.1489 -1.64 258.0797 C11H16NO4S+ 2 258.0795 0.91 298.1102 C14H20NO4S+ 1 298.1108 -1.77 299.1135 C13[13]CH20NO4S+ 1 299.1147 -4.02 300.1063 C14H20NO4[34]S+ 1 300.1071 -2.6 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 132.0789 444 17 134.0954 524 20 136.1107 1020 40 143.0847 344 13 144.08 504 20 145.0857 308 12 146.0954 1424 56 158.0955 736 29 158.1077 672 26 159.1035 456 18 160.111 8936 355 161.1139 1212 48 174.1262 5392 214 175.1333 3408 135 176.1038 348 13 176.1418 6068 241 177.1445 716 28 188.1062 640 25 188.1465 312 12 202.1213 18140 721 203.1254 2808 111 204.1286 332 13 216.1364 352 13 217.1464 1044 41 234.1485 708 28 258.0797 320 12 298.1102 25128 999 299.1135 3836 152 300.1063 1500 59 //