MassBank Record: EA010351



 Acetochlor ESA; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010351
RECORD_TITLE: Acetochlor ESA; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 103

CH$NAME: Acetochlor ESA CH$NAME: 2-[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H21NO5S CH$EXACT_MASS: 315.1140 CH$SMILES: S(=O)(=O)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC CH$IUPAC: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) CH$LINK: CAS 187022-11-3 CH$LINK: PUBCHEM CID:6426848 CH$LINK: INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932268
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 314.1062 MS$FOCUSED_ION: PRECURSOR_M/Z 314.1068 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-0900000000-8e7b1f85a46e2279d015 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9702 CHO2S- 1 76.9703 -1.48 119.976 C2H2NO3S- 1 119.9761 -0.4 120.9601 C2HO4S- 1 120.9601 -0.19 135.0813 C9H11O- 1 135.0815 -1.4 144.0818 C10H10N- 1 144.0819 -0.58 146.0975 C10H12N- 1 146.0975 -0.36 162.0924 C10H12NO- 1 162.0924 -0.05 175.0766 C11H11O2- 1 175.0765 0.61 178.0185 C5H8NO4S- 1 178.018 2.8 204.1031 C12H14NO2- 1 204.103 0.67 256.0647 C11H14NO4S- 1 256.0649 -0.63 268.0643 C12H14NO4S- 1 268.0649 -2.36 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 76.9702 65403.1 14 119.976 150359.1 33 120.9601 4436663.7 999 135.0813 104421.4 23 144.0818 258960.3 58 146.0975 422002.2 95 162.0924 957909.8 215 175.0766 41624.1 9 178.0185 16144.4 3 204.1031 134066.4 30 256.0647 48443.2 10 268.0643 57150.2 12 //