MassBank Record: EA013509



 Metalaxyl; 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: EA013509
RECORD_TITLE: Metalaxyl; 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 135

CH$NAME: Metalaxyl CH$NAME: 2-(N-(2-methoxy-1-oxoethyl)-2,6-dimethylanilino)propanoic acid methyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H21NO4 CH$EXACT_MASS: 279.1465 CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: KEGG C10947 CH$LINK: PUBCHEM CID:42856 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 38839
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 8.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1365 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 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: splash10-006x-0970000000-c891e8d01ae69479d14c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0886 C9H11N+ 1 133.0886 -0.16 134.0965 C9H12N+ 1 134.0964 0.63 146.0965 C10H12N+ 1 146.0964 0.3 148.1121 C10H14N+ 1 148.1121 0.16 160.1121 C11H14N+ 1 160.1121 0.21 162.1277 C11H16N+ 1 162.1277 0.09 165.1148 C10H15NO+ 1 165.1148 0.21 188.107 C12H14NO+ 1 188.107 -0.22 192.1384 C12H18NO+ 1 192.1383 0.57 208.1331 C12H18NO2+ 1 208.1332 -0.7 220.1333 C13H18NO2+ 1 220.1332 0.29 248.1279 C14H18NO3+ 1 248.1281 -0.81 252.1595 C14H22NO3+ 1 252.1594 0.32 280.1534 C15H22NO4+ 1 280.1543 -3.41 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 133.0886 16388 4 134.0965 21434.6 5 146.0965 15817 4 148.1121 354470.8 96 160.1121 728818.1 197 162.1277 64256.1 17 165.1148 83257.9 22 188.107 40815.8 11 192.1384 3684382.2 999 208.1331 27652.4 7 220.1333 3487404.9 945 248.1279 401022.8 108 252.1595 16097 4 280.1534 181245.2 49 //