MassBank Record: EA013512



 Metalaxyl; 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: EA013512
RECORD_TITLE: Metalaxyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 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: splash10-03ea-0900000000-f0e6fbc8971da01db24a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.61 103.0543 C8H7+ 1 103.0542 1.1 105.0698 C8H9+ 1 105.0699 -0.35 107.0854 C8H11+ 1 107.0855 -1.09 117.0576 C8H7N+ 1 117.0573 2.81 118.065 C8H8N+ 1 118.0651 -0.98 119.0731 C8H9N+ 1 119.073 1.67 119.0854 C9H11+ 1 119.0855 -0.73 120.0806 C8H10N+ 1 120.0808 -1.3 121.0886 C8H11N+ 1 121.0886 -0.01 130.065 C9H8N+ 1 130.0651 -0.81 131.0729 C9H9N+ 1 131.073 -0.23 132.0807 C9H10N+ 1 132.0808 -0.42 133.0885 C9H11N+ 1 133.0886 -0.38 134.0964 C9H12N+ 1 134.0964 -0.27 135.1045 C9H13N+ 1 135.1043 1.77 144.0809 C10H10N+ 1 144.0808 0.93 145.0886 C10H11N+ 1 145.0886 -0.14 146.0964 C10H12N+ 1 146.0964 -0.45 147.1047 C10H13N+ 1 147.1043 2.78 148.112 C10H14N+ 1 148.1121 -0.38 150.0912 C9H12NO+ 1 150.0913 -0.67 158.0962 C11H12N+ 1 158.0964 -1.11 159.1048 C11H13N+ 1 159.1043 3.51 160.1121 C11H14N+ 1 160.1121 -0.16 161.1196 C11H15N+ 1 161.1199 -1.74 162.1277 C11H16N+ 1 162.1277 -0.22 164.107 C10H14NO+ 1 164.107 -0.19 192.1381 C12H18NO+ 1 192.1383 -0.89 220.1331 C13H18NO2+ 1 220.1332 -0.61 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 91.0541 23012.6 27 103.0543 8823 10 105.0698 121902.7 143 107.0854 12831 15 117.0576 15391.1 18 118.065 32945.5 38 119.0731 5425 6 119.0854 29362.3 34 120.0806 9343.4 10 121.0886 27450 32 130.065 58283.2 68 131.0729 37077.4 43 132.0807 287644.1 337 133.0885 188047.4 220 134.0964 364107 427 135.1045 5274.2 6 144.0809 42671.1 50 145.0886 313237.1 368 146.0964 89759.5 105 147.1047 11447.2 13 148.112 309435.2 363 150.0912 41006.9 48 158.0962 12684.6 14 159.1048 5100.6 5 160.1121 850303.7 999 161.1196 8867.4 10 162.1277 183867.1 216 164.107 28200.7 33 192.1381 44576.4 52 220.1331 15937.7 18 //