MassBank Record: SM868651



 Metolachlor ESA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM868651
RECORD_TITLE: Metolachlor ESA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8686

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$EXACT_MASS: 329.12969 CH$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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.894 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.1224 MS$FOCUSED_ION: PRECURSOR_M/Z 328.1224 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0209000000-30b93a66eb1c48c25e1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.9595 C2HO4S- 1 120.9601 -4.95 134.0974 C9H12N- 1 134.0975 -0.84 135.0815 C9H11O- 1 135.0815 -0.54 158.0976 C11H12N- 2 158.0975 0.35 174.129 C12H16N- 2 174.1288 0.78 177.0103 C5H7NO4S- 1 177.0101 0.88 192.0336 C6H10NO4S- 1 192.0336 0.1 206.1553 C13H20NO- 1 206.155 1.26 238.0542 C11H12NO3S- 1 238.0543 -0.64 256.0652 C11H14NO4S- 1 256.0649 1.01 296.0963 C14H18NO4S- 1 296.0962 0.25 328.1225 C15H22NO5S- 1 328.1224 0.13 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.9595 6013144 246 134.0974 35806.1 1 135.0815 1087610.9 44 158.0976 83146.3 3 174.129 133638.6 5 177.0103 64549.4 2 192.0336 668675.1 27 206.1553 78124.1 3 238.0542 40819.4 1 256.0652 193942.4 7 296.0963 175322.5 7 328.1225 24371446 999 //