MassBank Record: UF405454



 Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405454
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4054

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$EXACT_MASS: 329.1297 CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.858 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.1226 MS$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 2.2.1
PK$SPLASH: splash10-0z80000000-d3ab16786a156e962039 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.9682 C2HNO3S- 1 118.9683 -0.24 119.9761 C2H2NO3S- 1 119.9761 0.15 120.9601 C2HO4S- 1 120.9601 -0.43 135.0816 C9H11O- 1 135.0815 0.32 174.1289 C12H16N- 2 174.1288 0.46 177.0099 C5H7NO4S- 1 177.0101 -1.5 192.0336 C6H10NO4S- 1 192.0336 -0.27 199.1364 C14H17N- 1 199.1366 -1.26 232.1343 C14H18NO2- 1 232.1343 -0.2 238.0538 C11H12NO3S- 1 238.0543 -2.42 248.1655 C15H22NO2- 1 248.1656 -0.51 256.0649 C11H14NO4S- 1 256.0649 0.05 264.1602 C15H22NO3- 1 264.1605 -1.36 296.096 C14H18NO4S- 1 296.0962 -0.54 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.9682 26062.9 97 119.9761 55672.3 208 120.9601 266761.3 999 135.0816 27187 101 174.1289 13376.3 50 177.0099 9091.9 34 192.0336 125133.6 468 199.1364 9937.3 37 232.1343 7282.2 27 238.0538 4325.7 16 248.1655 5766.5 21 256.0649 38081.8 142 264.1602 7837.1 29 296.096 66017 247 //