MassBank Record: EA027406



 Alachlor; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027406
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-01ot-0900000000-1600624b1a228581c9a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.979 C2H2ClO+ 1 76.9789 1.31 90.0104 C3H5ClN+ 2 90.0105 -0.81 91.0547 C7H7+ 1 91.0542 4.98 105.07 C8H9+ 1 105.0699 1.27 118.0646 C8H8N+ 1 118.0651 -4.28 119.073 C8H9N+ 1 119.073 0.83 120.0808 C8H10N+ 1 120.0808 0.54 130.0652 C9H8N+ 1 130.0651 0.42 131.0729 C9H9N+ 1 131.073 -0.39 132.0809 C9H10N+ 1 132.0808 1.02 133.0882 C9H11N+ 1 133.0886 -3.39 134.0963 C9H12N+ 1 134.0964 -1.01 144.0808 C10H10N+ 1 144.0808 0.03 146.0966 C10H12N+ 1 146.0964 1.33 147.1043 C10H13N+ 1 147.1043 0.61 158.0965 C11H12N+ 1 158.0964 0.47 162.1278 C11H16N+ 1 162.1277 0.21 163.1117 C11H15O+ 2 163.1117 -0.13 170.0964 C12H12N+ 1 170.0964 -0.15 171.1041 C12H13N+ 1 171.1043 -0.76 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 76.979 2874.2 21 90.0104 19771.4 149 91.0547 3089.4 23 105.07 5041 38 118.0646 6457.5 48 119.073 4420 33 120.0808 4573.1 34 130.0652 4620.9 34 131.0729 4637.8 35 132.0809 38204.2 288 133.0882 6437.9 48 134.0963 9040.9 68 144.0808 8495 64 146.0966 23319.2 176 147.1043 132270.5 999 158.0965 3167.7 23 162.1278 86342.6 652 163.1117 14513.5 109 170.0964 5266.9 39 171.1041 5247.3 39 //