MassBank Record: EA010409



 Acetochlor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010409
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 104

CH$NAME: Acetochlor CH$NAME: 2-chloranyl-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20ClNO2 CH$EXACT_MASS: 269.1177 CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: CHEBI 2394 CH$LINK: KEGG C10925 CH$LINK: PUBCHEM CID:1988 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1911
AC$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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1079 MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 MS$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$SPLASH: splash10-00dj-0590000000-c7e0d2cb1c980d091585 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -1.38 90.0105 C3H5ClN+ 1 90.0105 0.07 131.0854 C10H11+ 1 131.0855 -1.27 146.0963 C10H12N+ 1 146.0964 -0.59 148.1121 C10H14N+ 1 148.1121 0.1 158.0967 C11H12N+ 1 158.0964 1.73 194.0732 C11H13ClN+ 2 194.0731 0.55 206.0729 C12H13ClN+ 1 206.0731 -1.04 210.0679 C11H13ClNO+ 2 210.068 -0.61 224.0836 C12H15ClNO+ 1 224.0837 -0.13 270.1255 C14H21ClNO2+ 1 270.1255 -0.23 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0491 6276.3 23 90.0105 3995 15 131.0854 8071.1 30 146.0963 1908.7 7 148.1121 157623.4 600 158.0967 1760.2 6 194.0732 4979.4 18 206.0729 5494.5 20 210.0679 8671.7 33 224.0836 262049.4 999 270.1255 8085.2 30 //