MassBank Record: EA027407



 Alachlor; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027407
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.7 min AC$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$SPLASH: splash10-000t-0900000000-3b284f85190209d4389b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0105 C3H5ClN+ 1 90.0105 0.41 91.0545 C7H7+ 1 91.0542 3.11 105.0699 C8H9+ 1 105.0699 -0.16 117.0573 C8H7N+ 1 117.0573 -0.26 118.0652 C8H8N+ 1 118.0651 0.29 119.073 C8H9N+ 1 119.073 0.16 120.0811 C8H10N+ 1 120.0808 2.62 130.0648 C9H8N+ 1 130.0651 -2.2 131.0729 C9H9N+ 1 131.073 -0.31 132.0807 C9H10N+ 1 132.0808 -0.35 133.0889 C9H11N+ 1 133.0886 2.02 134.0969 C9H12N+ 1 134.0964 3.61 144.0809 C10H10N+ 1 144.0808 0.86 146.0966 C10H12N+ 1 146.0964 0.85 147.1042 C10H13N+ 1 147.1043 -0.41 158.0961 C11H12N+ 1 158.0964 -1.81 162.1277 C11H16N+ 1 162.1277 -0.41 163.1116 C11H15O+ 2 163.1117 -0.62 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 90.0105 9418.8 111 91.0545 5550.6 65 105.0699 7603.3 90 117.0573 6721.4 79 118.0652 8722 103 119.073 6996.4 83 120.0811 5021 59 130.0648 4906 58 131.0729 4680.6 55 132.0807 77964.2 926 133.0889 6171.5 73 134.0969 4103.6 48 144.0809 9460.9 112 146.0966 26317.8 312 147.1042 84038.1 999 158.0961 4498.8 53 162.1277 28781.1 342 163.1116 3819.3 45 //