ACCESSION: MSBNK-Eawag-EA050206
RECORD_TITLE: Metolachlor ESA; 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 502

CH$NAME: Metolachlor ESA
CH$NAME: 2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₅S
CH$EXACT_MASS: 329.1297
CH$SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS 171118-09-5
CH$LINK: PUBCHEM CID:6426849
CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932269
CH$LINK: COMPTOX DTXSID1037567

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 374.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
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$SPLASH: splash10-0ir1-0920000000-0d99499e3279aa13f564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.16
  120.0802 C8H10N+ 1 120.0808 -4.96
  132.0807 C9H10N+ 1 132.0808 -0.88
  133.0883 C9H11N+ 1 133.0886 -2.18
  134.0963 C9H12N+ 1 134.0964 -1.09
  144.081 C10H10N+ 1 144.0808 1.76
  145.0887 C10H11N+ 1 145.0886 0.89
  146.0964 C10H12N+ 1 146.0964 -0.38
  158.0966 C11H12N+ 1 158.0964 0.79
  159.104 C11H13N+ 1 159.1043 -1.77
  160.0751 C10H10NO+ 1 160.0757 -3.56
  160.1119 C11H14N+ 1 160.1121 -1.41
  174.1276 C12H16N+ 1 174.1277 -0.95
  176.1431 C12H18N+ 1 176.1434 -1.62
  202.1225 C13H16NO+ 1 202.1226 -0.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0648 10347.2 120
  120.0802 3701.4 42
  132.0807 15591.6 180
  133.0883 4638.9 53
  134.0963 11398.5 132
  144.081 9341.6 108
  145.0887 20917.9 242
  146.0964 28119.2 326
  158.0966 7613.5 88
  159.104 12746.4 147
  160.0751 4882.9 56
  160.1119 86084.3 999
  174.1276 52660 611
  176.1431 5350.8 62
  202.1225 65648.4 761
//