MassBank Record: EA027409



 Alachlor; 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: EA027409
RECORD_TITLE: Alachlor; 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 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 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$SPLASH: splash10-000i-0290000000-2f3b95987691a2f9a12c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0105 C3H5ClN+ 1 90.0105 -0.37 145.1013 C11H13+ 1 145.1012 0.78 146.0962 C10H12N+ 1 146.0964 -1.34 160.1122 C11H14N+ 1 160.1121 0.65 161.1199 C11H15N+ 1 161.1199 0.24 162.1278 C11H16N+ 1 162.1277 0.33 163.1116 C11H15O+ 2 163.1117 -0.93 172.1121 C12H14N+ 1 172.1121 0.37 206.0728 C12H13ClN+ 1 206.0731 -1.67 208.0888 C12H15ClN+ 1 208.0888 0.18 220.0889 C13H15ClN+ 1 220.0888 0.44 224.0836 C12H15ClNO+ 1 224.0837 -0.48 238.0993 C13H17ClNO+ 1 238.0993 -0.03 240.1155 C13H19ClNO+ 1 240.115 2.21 270.1254 C14H21ClNO2+ 1 270.1255 -0.57 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 90.0105 9611 18 145.1013 9892.2 18 146.0962 2649.2 5 160.1122 3464.6 6 161.1199 3588.1 6 162.1278 180371 341 163.1116 11366 21 172.1121 3759 7 206.0728 4320.6 8 208.0888 30421.5 57 220.0889 25580.6 48 224.0836 35039.3 66 238.0993 527562.9 999 240.1155 3783.8 7 270.1254 20309.1 38 //