ACCESSION: MSBNK-Eawag-EA050212
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 75%; 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 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 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 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$SPLASH: splash10-0ir1-0920000000-d3c5efc39be0d8efce5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.39
  91.0539 C7H7+ 1 91.0542 -3.15
  120.0806 C8H10N+ 1 120.0808 -1.21
  132.0806 C9H10N+ 1 132.0808 -1.1
  133.0885 C9H11N+ 1 133.0886 -0.76
  134.0963 C9H12N+ 1 134.0964 -0.86
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0885 C10H11N+ 1 145.0886 -0.97
  146.0963 C10H12N+ 1 146.0964 -0.59
  158.0967 C11H12N+ 1 158.0964 1.61
  159.1042 C11H13N+ 1 159.1043 -0.13
  160.112 C11H14N+ 1 160.1121 -0.47
  174.1277 C12H16N+ 1 174.1277 -0.15
  176.1432 C12H18N+ 1 176.1434 -1.23
  202.1226 C13H16NO+ 1 202.1226 -0.2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0648 3325 72
  91.0539 1794 39
  120.0806 2682.6 58
  132.0806 9478.6 206
  133.0885 4000.6 87
  134.0963 4180.6 91
  144.0808 6078.6 132
  145.0885 8781.3 191
  146.0963 18058.4 394
  158.0967 3203.8 69
  159.1042 6769.9 147
  160.112 45771.4 999
  174.1277 34717.8 757
  176.1432 3299.6 72
  202.1226 36251.2 791
//