MassBank Record: AU206005

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Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206005
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 7.0 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$FOCUSED_ION: BASE_PEAK 330.1363 MS$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$SPLASH: splash10-0nta-0910000000-5835d8aab986f9a21dd6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0519 CH11N2O2S+ 2 115.0536 -14.43 117.0567 C8H7N+ 3 117.0573 -5.18 117.0686 C9H9+ 1 117.0699 -11.13 118.0641 C8H8N+ 3 118.0651 -8.57 119.0721 C8H9N+ 3 119.073 -7.51 119.0856 C9H11+ 1 119.0855 0.27 120.0785 C5H12O3+ 2 120.0781 3.71 128.06 C10H8+ 1 128.0621 -16.35 129.0681 C10H9+ 1 129.0699 -13.39 130.0637 C6H10O3+ 3 130.0624 9.69 131.0726 C9H9N+ 3 131.073 -2.88 132.0796 C9H10N+ 3 132.0808 -8.57 133.0873 C9H11N+ 3 133.0886 -9.81 134.0952 C9H12N+ 3 134.0964 -8.93 135.1015 C6H15O3+ 1 135.1016 -0.39 136.1119 C9H14N+ 3 136.1121 -1.49 143.0746 C4H15O3S+ 3 143.0736 6.89 143.0827 H17NO5S+ 2 143.0822 3.66 144.0795 C10H10N+ 3 144.0808 -9.12 145.0874 C10H11N+ 3 145.0886 -8.23 146.0949 C7H14O3+ 3 146.0937 8 147.0994 C7H15O3+ 1 147.1016 -14.6 148.1116 C10H14N+ 3 148.1121 -3 158.0951 C8H14O3+ 3 158.0937 8.32 159.1028 C8H15O3+ 3 159.1016 7.5 160.075 C10H10NO+ 3 160.0757 -4.27 160.1106 C8H16O3+ 3 160.1094 7.47 161.0797 C7H13O4+ 1 161.0808 -7.3 162.0899 C7H14O4+ 3 162.0887 7.68 174.1267 C12H16N+ 3 174.1277 -5.64 175.1298 C11[13]CH16N+ 1 175.1316 -10.38 176.1417 C9H20O3+ 3 176.1407 5.45 188.105 C9H16O4+ 3 188.1043 3.9 202.1217 C13H16NO+ 3 202.1226 -4.7 203.1243 C12[13]CH16NO+ 1 203.1265 -11.01 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 115.0519 336 30 117.0567 488 44 117.0686 440 39 118.0641 468 42 119.0721 412 37 119.0856 420 37 120.0785 792 71 128.06 492 44 129.0681 372 33 130.0637 1292 116 131.0726 1288 116 132.0796 3400 307 133.0873 1236 111 134.0952 2044 184 135.1015 580 52 136.1119 404 36 143.0746 552 49 143.0827 732 66 144.0795 3952 356 145.0874 6060 547 146.0949 4888 441 147.0994 620 56 148.1116 432 39 158.0951 2200 198 159.1028 3420 308 160.075 908 82 160.1106 11060 999 161.0797 308 27 162.0899 476 42 174.1267 9628 869 175.1298 1372 123 176.1417 1316 118 188.105 620 56 202.1217 8368 755 203.1243 1212 109 //