MassBank Record: EA013508



 Metalaxyl; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013508
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) AC$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: splash10-001i-0090000000-4534a8177ab4532a8e38 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 148.112 C10H14N+ 1 148.1121 -0.71 160.112 C11H14N+ 1 160.1121 -0.47 162.1272 C11H16N+ 1 162.1277 -3.55 192.1383 C12H18NO+ 1 192.1383 0 220.1333 C13H18NO2+ 1 220.1332 0.34 248.1282 C14H18NO3+ 1 248.1281 0.16 252.1597 C14H22NO3+ 1 252.1594 1.19 280.1544 C15H22NO4+ 1 280.1543 0.2 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 148.112 47400.3 10 160.112 111127.4 25 162.1272 9987.7 2 192.1383 428834.3 97 220.1333 1923168.4 437 248.1282 2173959.3 494 252.1597 11817.2 2 280.1544 4392248 999 //