MassBank Record: AU207202

Home Search Record Index Data Privacy Imprint


Propachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU207202
RECORD_TITLE: Propachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2072

CH$NAME: Propachlor-ESA CH$NAME: 2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H15NO4S CH$EXACT_MASS: 257.0721790 CH$SMILES: CC(C)N(C(=O)CS(O)(=O)=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) CH$LINK: CAS 123732-85-4 CH$LINK: CHEBI 83475 CH$LINK: PUBCHEM CID:16212221 CH$LINK: INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 17340099 CH$LINK: COMPTOX DTXSID20891452
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 150.1116 MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795 MS$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: splash10-014i-0690000000-5ed5bce9b5cabdd490d4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0856 C6H13O3+ 1 133.0859 -2.19 134.0586 C5H10O4+ 3 134.0574 9.02 136.0744 C8H10NO+ 3 136.0757 -9.2 198.021 C8H8NO3S+ 2 198.0219 -4.96 216.0316 C8H10NO4S+ 2 216.0325 -4.34 258.0792 C11H16NO4S+ 1 258.0795 -1.15 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 133.0856 372 106 134.0586 372 106 136.0744 512 146 198.021 1352 387 216.0316 3484 999 258.0792 336 96 //