MassBank Record: EA027412



 Alachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027412
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-01ot-0900000000-0782fe7afd5462ce19df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0104 C3H5ClN+ 2 90.0105 -1.04 105.0699 C8H9+ 1 105.0699 0.51 118.0648 C8H8N+ 1 118.0651 -2.59 119.0726 C8H9N+ 1 119.073 -2.69 119.0853 C9H11+ 1 119.0855 -1.9 120.0806 C8H10N+ 1 120.0808 -1.46 130.0651 C9H8N+ 1 130.0651 0.03 132.0807 C9H10N+ 1 132.0808 -0.65 133.0886 C9H11N+ 1 133.0886 -0.16 134.0965 C9H12N+ 1 134.0964 0.4 144.0808 C10H10N+ 1 144.0808 0.1 146.0964 C10H12N+ 1 146.0964 -0.31 147.1042 C10H13N+ 1 147.1043 -0.35 158.096 C11H12N+ 1 158.0964 -2.63 161.1194 C11H15N+ 1 161.1199 -3.05 162.1277 C11H16N+ 1 162.1277 -0.28 163.1116 C11H15O+ 2 163.1117 -0.62 170.0964 C12H12N+ 1 170.0964 -0.03 171.104 C12H13N+ 1 171.1043 -1.23 184.1121 C13H14N+ 1 184.1121 0.19 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 90.0104 13602.3 122 105.0699 7306.6 65 118.0648 4192.1 37 119.0726 4385.1 39 119.0853 2345.2 21 120.0806 3186.6 28 130.0651 3490.7 31 132.0807 32562.1 292 133.0886 8012.4 71 134.0965 5925.7 53 144.0808 4963.8 44 146.0964 25745.2 231 147.1042 111187.8 999 158.096 4338.5 38 161.1194 2956.8 26 162.1277 73752.2 662 163.1116 13092.3 117 170.0964 3857.4 34 171.104 3522.4 31 184.1121 2441.8 21 //