MassBank Record: UF405453



 Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405453
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-0z70000000-b4f4214e0f6b4b291191 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.9683 C2HNO3S- 1 118.9683 0.28 119.9761 C2H2NO3S- 1 119.9761 0.21 120.9601 C2HO4S- 1 120.9601 -0.18 135.0815 C9H11O- 1 135.0815 -0.36 174.1289 C12H16N- 2 174.1288 0.46 177.0101 C5H7NO4S- 1 177.0101 -0.38 192.0336 C6H10NO4S- 1 192.0336 -0.27 199.1367 C14H17N- 1 199.1366 0.35 232.1348 C14H18NO2- 1 232.1343 1.97 238.0543 C11H12NO3S- 1 238.0543 -0.04 248.1655 C15H22NO2- 1 248.1656 -0.27 256.0649 C11H14NO4S- 1 256.0649 -0.07 264.1606 C15H22NO3- 1 264.1605 0.14 296.0962 C14H18NO4S- 1 296.0962 -0.03 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.9683 30542.5 96 119.9761 60881.6 191 120.9601 317540.6 999 135.0815 34539.3 108 174.1289 16071.9 50 177.0101 11047.5 34 192.0336 173149 544 199.1367 8793.7 27 232.1348 6811.2 21 238.0543 7671.7 24 248.1655 6973.9 21 256.0649 40065.1 126 264.1606 6266 19 296.0962 73278 230 //