MassBank Record: EA027413



 Alachlor; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027413
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 274

CH$NAME: Alachlor CH$NAME: 2-chloranyl-N-(2,6-diethylphenyl)-N-(methoxymethyl)ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20ClNO2 CH$EXACT_MASS: 269.1177 CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: CHEBI 2533 CH$LINK: KEGG C10928 CH$LINK: PUBCHEM CID:2078 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1994
AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-000t-0900000000-b2dc4713e5954edf161b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0105 C3H5ClN+ 1 90.0105 0.3 91.0542 C7H7+ 1 91.0542 0.04 105.0699 C8H9+ 1 105.0699 -0.16 117.0573 C8H7N+ 1 117.0573 0.08 118.0652 C8H8N+ 1 118.0651 0.38 119.0729 C8H9N+ 1 119.073 -0.51 120.0808 C8H10N+ 1 120.0808 0.12 130.0652 C9H8N+ 1 130.0651 0.57 131.0729 C9H9N+ 1 131.073 -0.31 132.0807 C9H10N+ 1 132.0808 -0.27 133.0886 C9H11N+ 1 133.0886 0.07 134.0964 C9H12N+ 1 134.0964 -0.49 144.0808 C10H10N+ 1 144.0808 0.31 146.0964 C10H12N+ 1 146.0964 -0.45 147.1042 C10H13N+ 1 147.1043 -0.21 158.0964 C11H12N+ 1 158.0964 -0.35 162.1277 C11H16N+ 1 162.1277 -0.34 163.1116 C11H15O+ 2 163.1117 -1.05 170.0963 C12H12N+ 1 170.0964 -0.8 171.1043 C12H13N+ 1 171.1043 0.11 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 90.0105 7451.8 113 91.0542 4398.8 66 105.0699 5434.4 82 117.0573 5938.2 90 118.0652 4986.7 75 119.0729 7172.3 108 120.0808 2371.4 35 130.0652 4262.4 64 131.0729 3260.4 49 132.0807 65852.4 999 133.0886 4306.6 65 134.0964 2509.4 38 144.0808 4395 66 146.0964 22176.4 336 147.1042 58403.4 885 158.0964 6426.8 97 162.1277 20709.5 314 163.1116 5422.3 82 170.0963 3675.4 55 171.1043 3398.7 51 //