ACCESSION: MSBNK-Eawag-EA013505
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 60%; 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
CH$LINK: COMPTOX DTXSID6024175

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-3e0d4d4098a62b892e27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0698 C8H9+ 1 105.0699 -1.11
  118.0649 C8H8N+ 1 118.0651 -1.91
  119.0853 C9H11+ 1 119.0855 -1.74
  121.089 C8H11N+ 1 121.0886 3.3
  130.065 C9H8N+ 1 130.0651 -1.27
  132.0807 C9H10N+ 1 132.0808 -0.5
  133.0885 C9H11N+ 1 133.0886 -0.68
  134.0963 C9H12N+ 1 134.0964 -0.71
  144.0805 C10H10N+ 1 144.0808 -1.64
  145.0884 C10H11N+ 1 145.0886 -1.04
  146.0963 C10H12N+ 1 146.0964 -0.79
  148.112 C10H14N+ 1 148.1121 -0.31
  150.0912 C9H12NO+ 1 150.0913 -0.67
  160.112 C11H14N+ 1 160.1121 -0.29
  162.1276 C11H16N+ 1 162.1277 -0.84
  164.1068 C10H14NO+ 1 164.107 -0.98
  165.1145 C10H15NO+ 1 165.1148 -1.91
  192.1382 C12H18NO+ 1 192.1383 -0.32
  220.1325 C13H18NO2+ 1 220.1332 -3.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  105.0698 45478.1 22
  118.0649 21502.3 10
  119.0853 24862.4 12
  121.089 22909.2 11
  130.065 18822.2 9
  132.0807 138785.9 67
  133.0885 218416.5 105
  134.0963 384381.9 186
  144.0805 17924.7 8
  145.0884 210066.7 101
  146.0963 191241.2 92
  148.112 469034.3 227
  150.0912 41106.7 19
  160.112 2061289.3 999
  162.1276 469607.5 227
  164.1068 15487.5 7
  165.1145 35582.3 17
  192.1382 587644.8 284
  220.1325 115264 55
//