MassBank Record: EA013506



 Metalaxyl; 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: EA013506
RECORD_TITLE: Metalaxyl; 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 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 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 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-e062baf0dcfc758aedc2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.94 105.0698 C8H9+ 1 105.0699 -1.02 106.0775 C8H10+ 1 106.0777 -2.18 107.085 C8H11+ 1 107.0855 -4.64 117.0568 C8H7N+ 1 117.0573 -3.94 117.0694 C9H9+ 1 117.0699 -3.73 118.0649 C8H8N+ 1 118.0651 -2.25 119.0724 C8H9N+ 1 119.073 -4.46 119.0855 C9H11+ 1 119.0855 -0.22 120.0809 C8H10N+ 1 120.0808 0.87 121.0883 C8H11N+ 1 121.0886 -2.65 128.0617 C10H8+ 1 128.0621 -2.75 130.0651 C9H8N+ 1 130.0651 -0.35 131.073 C9H9N+ 1 131.073 0.07 132.0807 C9H10N+ 1 132.0808 -0.65 133.0885 C9H11N+ 1 133.0886 -0.91 134.0963 C9H12N+ 1 134.0964 -0.71 144.0803 C10H10N+ 1 144.0808 -3.16 145.0886 C10H11N+ 1 145.0886 -0.28 146.0962 C10H12N+ 1 146.0964 -1.41 147.1047 C10H13N+ 1 147.1043 2.78 148.1119 C10H14N+ 1 148.1121 -0.92 150.0913 C9H12NO+ 1 150.0913 -0.34 158.0963 C11H12N+ 1 158.0964 -0.8 159.1039 C11H13N+ 1 159.1043 -2.21 160.112 C11H14N+ 1 160.1121 -0.41 161.1195 C11H15N+ 1 161.1199 -2.36 162.1276 C11H16N+ 1 162.1277 -0.72 164.1066 C10H14NO+ 1 164.107 -2.2 192.138 C12H18NO+ 1 192.1383 -1.25 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 91.0541 26172.7 24 105.0698 134797.3 126 106.0775 10639.1 10 107.085 12030.2 11 117.0568 26431.5 24 117.0694 10291.3 9 118.0649 50382.1 47 119.0724 11861.8 11 119.0855 55776.8 52 120.0809 23532.9 22 121.0883 31912.3 30 128.0617 10242.4 9 130.0651 77713.5 73 131.073 48224.3 45 132.0807 364479.6 342 133.0885 239174 225 134.0963 422265.6 397 144.0803 52891.9 49 145.0886 364031.9 342 146.0962 127622.2 120 147.1047 25380.6 23 148.1119 338502.7 318 150.0913 45063.3 42 158.0963 13539.2 12 159.1039 10747.5 10 160.112 1061706.2 999 161.1195 10013.4 9 162.1276 250790.5 235 164.1066 33805.7 31 192.138 51021.8 48 //