ACCESSION: MSBNK-Eawag-EA050207
RECORD_TITLE: Metolachlor ESA; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-06r2-0900000000-2908e4827ce059ee908a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.57
  91.0539 C7H7+ 1 91.0542 -3.15
  117.0699 C9H9+ 1 117.0699 0.2
  119.0732 C8H9N+ 1 119.073 2.26
  120.0809 C8H10N+ 1 120.0808 1.28
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0806 C9H10N+ 1 132.0808 -1.18
  133.0882 C9H11N+ 1 133.0886 -3.09
  134.0962 C9H12N+ 1 134.0964 -1.83
  144.0805 C10H10N+ 1 144.0808 -2.19
  145.0885 C10H11N+ 1 145.0886 -0.56
  146.0964 C10H12N+ 1 146.0964 -0.04
  158.0963 C11H12N+ 1 158.0964 -0.99
  159.1045 C11H13N+ 1 159.1043 1.63
  160.112 C11H14N+ 1 160.1121 -0.29
  174.1279 C12H16N+ 1 174.1277 0.77
  202.1232 C13H16NO+ 1 202.1226 2.97
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0648 5012 113
  91.0539 4888 110
  117.0699 5549.5 125
  119.0732 3876.1 87
  120.0809 5643.1 127
  131.0729 13194.6 297
  132.0806 17947.6 404
  133.0882 6565.1 148
  134.0962 8810.8 198
  144.0805 17444.6 393
  145.0885 43142.2 973
  146.0964 24409.3 550
  158.0963 13860 312
  159.1045 20517.6 462
  160.112 44271.1 999
  174.1279 26568.2 599
  202.1232 10055.9 226
//