MassBank Record: EA010408



 Acetochlor; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010408
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-00di-0090000000-8c3c81ae79460273ab90 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0489 C3H7O+ 1 59.0491 -4.09 90.0103 C3H5ClN+ 2 90.0105 -2.59 131.0855 C10H11+ 1 131.0855 -0.43 148.112 C10H14N+ 1 148.1121 -0.44 194.0724 C14H10O+ 2 194.0726 -1.27 206.073 C12H13ClN+ 1 206.0731 -0.6 210.0682 C11H13ClNO+ 2 210.068 0.82 224.0836 C12H15ClNO+ 1 224.0837 -0.17 270.1254 C14H21ClNO2+ 1 270.1255 -0.64 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.0489 2901.2 6 90.0103 2526.6 5 131.0855 3281.9 7 148.112 53033.4 118 194.0724 4060.5 9 206.073 4415.3 9 210.0682 6510.4 14 224.0836 446382.2 999 270.1254 355284.1 795 //