MassBank Record: AU206006

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Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206006
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV AC$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 7.596 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$FOCUSED_ION: BASE_PEAK 102.1288 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0002-0390000000-6c02c96237754d3b42f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0635 C4H9O+ 1 73.0648 -18.15 132.0795 C9H10N+ 3 132.0808 -9.4 134.0956 C9H12N+ 3 134.0964 -6.21 136.1128 C3H20O3S+ 3 136.1128 0.26 143.0862 C11H11+ 2 143.0855 5.04 146.0955 C10H12N+ 3 146.0964 -6.36 149.0589 C9H9O2+ 1 149.0597 -5.4 158.0962 C11H12N+ 4 158.0964 -1.6 158.1084 C12H14+ 3 158.109 -3.55 159.1044 C11H13N+ 4 159.1043 1.15 160.1119 C11H14N+ 4 160.1121 -1.38 161.1153 C10[13]CH14N+ 1 161.116 -4.52 162.1273 C11H16N+ 4 162.1277 -2.63 174.1271 C12H16N+ 4 174.1277 -3.4 175.1342 C9H19O3+ 3 175.1329 7.65 176.1431 C12H18N+ 4 176.1434 -1.55 177.1459 C11[13]CH18N+ 1 177.1473 -7.67 188.1049 C9H16O4+ 3 188.1043 3.02 202.1223 C10H18O4+ 4 202.12 11.68 203.125 C9[13]CH18O4+ 1 203.1239 5.46 204.1282 C6H22NO4S+ 1 204.1264 8.83 217.1452 C14H19NO+ 3 217.1461 -4.18 234.1467 C11H22O5+ 4 234.1462 2.31 258.0794 C11H16NO4S+ 2 258.0795 -0.11 271.1308 C14H23O3S+ 1 271.1362 -19.9 298.1105 C14H20NO4S+ 1 298.1108 -0.97 299.1137 C13[13]CH20NO4S+ 1 299.1147 -3.17 300.1099 C14H20NO4[34]S+ 1 300.1071 9.35 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 73.0635 368 12 132.0795 308 10 134.0956 408 14 136.1128 484 17 143.0862 324 11 146.0955 664 23 149.0589 640 22 158.0962 496 17 158.1084 408 14 159.1044 484 17 160.1119 4960 175 161.1153 728 25 162.1273 380 13 174.1271 3020 106 175.1342 1980 69 176.1431 4124 145 177.1459 492 17 188.1049 524 18 202.1223 10836 382 203.125 1448 51 204.1282 328 11 217.1452 484 17 234.1467 436 15 258.0794 564 19 271.1308 408 14 298.1105 28304 999 299.1137 5508 194 300.1099 1676 59 //