MassBank Record: EA013507



 Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013507
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-001i-0900000000-e113e4cc9de04128ed78 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0384 C6H5+ 1 77.0386 -1.77 79.0542 C6H7+ 1 79.0542 -0.97 91.0542 C7H7+ 1 91.0542 0.04 103.0544 C8H7+ 1 103.0542 1.97 105.0699 C8H9+ 1 105.0699 0.32 106.0654 C7H8N+ 1 106.0651 2.3 106.0778 C8H10+ 1 106.0777 1.4 107.0854 C8H11+ 1 107.0855 -1.46 115.0542 C9H7+ 1 115.0542 -0.58 117.0574 C8H7N+ 1 117.0573 0.76 117.0696 C9H9+ 1 117.0699 -2.28 118.0651 C8H8N+ 1 118.0651 -0.05 119.0853 C9H11+ 1 119.0855 -2.16 120.0806 C8H10N+ 1 120.0808 -1.3 121.0885 C8H11N+ 1 121.0886 -0.5 130.065 C9H8N+ 1 130.0651 -0.66 131.0729 C9H9N+ 1 131.073 -0.54 132.0807 C9H10N+ 1 132.0808 -0.19 133.0886 C9H11N+ 1 133.0886 0.07 133.1005 C10H13+ 1 133.1012 -4.78 134.0964 C9H12N+ 1 134.0964 -0.04 135.0685 C8H9NO+ 1 135.0679 4.7 144.0806 C10H10N+ 1 144.0808 -1.15 145.0887 C10H11N+ 1 145.0886 0.34 146.0962 C10H12N+ 1 146.0964 -1.2 148.1121 C10H14N+ 1 148.1121 -0.11 149.0836 C9H11NO+ 1 149.0835 0.23 150.0911 C9H12NO+ 1 150.0913 -1.4 160.112 C11H14N+ 1 160.1121 -0.54 162.128 C11H16N+ 1 162.1277 1.94 164.1068 C10H14NO+ 1 164.107 -1.16 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 77.0384 12274.9 22 79.0542 37492.6 67 91.0542 75836 136 103.0544 25204.9 45 105.0699 244414.4 439 106.0654 9695.6 17 106.0778 22456.6 40 107.0854 11296.4 20 115.0542 14156.4 25 117.0574 46611.3 83 117.0696 17388.6 31 118.0651 76048.2 136 119.0853 39462.2 70 120.0806 47564.8 85 121.0885 22983.4 41 130.065 172455.7 309 131.0729 58411.2 104 132.0807 555960.6 999 133.0886 155272.3 279 133.1005 12664.8 22 134.0964 425762.8 765 135.0685 13643.5 24 144.0806 135578.2 243 145.0887 329967.4 592 146.0962 78591.7 141 148.1121 213170.1 383 149.0836 13744 24 150.0911 35804.4 64 160.112 371153.3 666 162.128 83249.5 149 164.1068 18137.9 32 //