ACCESSION: MSBNK-Eawag-EA013509
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 30%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-006x-0970000000-c891e8d01ae69479d14c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0886 C9H11N+ 1 133.0886 -0.16
  134.0965 C9H12N+ 1 134.0964 0.63
  146.0965 C10H12N+ 1 146.0964 0.3
  148.1121 C10H14N+ 1 148.1121 0.16
  160.1121 C11H14N+ 1 160.1121 0.21
  162.1277 C11H16N+ 1 162.1277 0.09
  165.1148 C10H15NO+ 1 165.1148 0.21
  188.107 C12H14NO+ 1 188.107 -0.22
  192.1384 C12H18NO+ 1 192.1383 0.57
  208.1331 C12H18NO2+ 1 208.1332 -0.7
  220.1333 C13H18NO2+ 1 220.1332 0.29
  248.1279 C14H18NO3+ 1 248.1281 -0.81
  252.1595 C14H22NO3+ 1 252.1594 0.32
  280.1534 C15H22NO4+ 1 280.1543 -3.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  133.0886 16388 4
  134.0965 21434.6 5
  146.0965 15817 4
  148.1121 354470.8 96
  160.1121 728818.1 197
  162.1277 64256.1 17
  165.1148 83257.9 22
  188.107 40815.8 11
  192.1384 3684382.2 999
  208.1331 27652.4 7
  220.1333 3487404.9 945
  248.1279 401022.8 108
  252.1595 16097 4
  280.1534 181245.2 49
//