MassBank Record: EA010410



 Acetochlor; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010410
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0002-1920000000-46ac7f810bcdfea14bac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.87 90.0105 C3H5ClN+ 1 90.0105 -0.37 131.0855 C10H11+ 1 131.0855 0.02 132.0808 C9H10N+ 1 132.0808 0.56 133.0888 C9H11N+ 1 133.0886 1.2 146.0966 C10H12N+ 1 146.0964 1.06 147.1037 C10H13N+ 1 147.1043 -3.47 148.112 C10H14N+ 1 148.1121 -0.24 149.096 C10H13O+ 2 149.0961 -0.28 158.0958 C11H12N+ 1 158.0964 -4.02 188.1064 C12H14NO+ 1 188.107 -3.03 194.0731 C11H13ClN+ 2 194.0731 0.24 206.0726 C12H13ClN+ 1 206.0731 -2.59 224.0837 C12H15ClNO+ 1 224.0837 0.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.0491 11187.8 65 90.0105 13663.8 79 131.0855 8938.1 52 132.0808 2389.5 13 133.0888 5760.5 33 146.0966 3955 23 147.1037 2775.7 16 148.112 170861.1 999 149.096 13865.6 81 158.0958 3546.6 20 188.1064 2250.3 13 194.0731 3187.1 18 206.0726 5858.4 34 224.0837 43296.9 253 //