MassBank Record: EA013513



 Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013513
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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-0900000000-eaafbbda1ffa7d96c621 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.09 79.0542 C6H7+ 1 79.0542 -0.72 91.0542 C7H7+ 1 91.0542 -0.73 103.0542 C8H7+ 1 103.0542 -0.45 105.0698 C8H9+ 1 105.0699 -0.63 106.065 C7H8N+ 1 106.0651 -0.71 106.0776 C8H10+ 1 106.0777 -1.05 107.0855 C8H11+ 1 107.0855 -0.25 115.0542 C9H7+ 1 115.0542 -0.67 117.0572 C8H7N+ 1 117.0573 -0.69 117.0698 C9H9+ 1 117.0699 -0.4 118.065 C8H8N+ 1 118.0651 -0.81 119.0728 C8H9N+ 1 119.073 -1.35 119.0854 C9H11+ 1 119.0855 -1.06 120.0807 C8H10N+ 1 120.0808 -1.05 121.0885 C8H11N+ 1 121.0886 -0.91 128.062 C10H8+ 1 128.0621 -0.17 130.065 C9H8N+ 1 130.0651 -0.66 131.0728 C9H9N+ 1 131.073 -1.07 132.0807 C9H10N+ 1 132.0808 -0.42 133.0885 C9H11N+ 1 133.0886 -0.91 133.101 C10H13+ 1 133.1012 -1.48 134.0963 C9H12N+ 1 134.0964 -0.79 135.0677 C8H9NO+ 1 135.0679 -1.22 135.1039 C9H13N+ 1 135.1043 -2.37 144.0807 C10H10N+ 1 144.0808 -0.8 145.0885 C10H11N+ 1 145.0886 -0.76 146.0963 C10H12N+ 1 146.0964 -0.59 148.112 C10H14N+ 1 148.1121 -0.71 149.0834 C9H11NO+ 1 149.0835 -0.57 150.0912 C9H12NO+ 1 150.0913 -1.14 158.0961 C11H12N+ 1 158.0964 -1.81 160.112 C11H14N+ 1 160.1121 -0.66 161.1197 C11H15N+ 1 161.1199 -1.18 162.1276 C11H16N+ 1 162.1277 -0.96 164.107 C10H14NO+ 1 164.107 0 248.1276 C14H18NO3+ 1 248.1281 -2.14 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 77.0386 6258.3 16 79.0542 27197.7 70 91.0542 46885.7 122 103.0542 12392.8 32 105.0698 190820.2 497 106.065 6854.5 17 106.0776 16715.9 43 107.0855 8282.5 21 115.0542 7054.1 18 117.0572 36508.9 95 117.0698 15285.8 39 118.065 47716.1 124 119.0728 8953.2 23 119.0854 29582.8 77 120.0807 27165.1 70 121.0885 27875 72 128.062 7535.6 19 130.065 145095.9 378 131.0728 33066.6 86 132.0807 383419.2 999 133.0885 99071.1 258 133.101 6773.7 17 134.0963 299682.7 780 135.0677 9185.4 23 135.1039 6060.7 15 144.0807 104477.1 272 145.0885 241681.3 629 146.0963 47507.9 123 148.112 143672.4 374 149.0834 8376.5 21 150.0912 23690.9 61 158.0961 10154.5 26 160.112 268356.5 699 161.1197 4263.1 11 162.1276 51378.3 133 164.107 12188.3 31 248.1276 6838.8 17 //