ACCESSION: MSBNK-Eawag-EA050205
RECORD_TITLE: Metolachlor ESA; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0w29-0950000000-070cd9a3d58ba1fd6b30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 0.94
  132.0804 C9H10N+ 1 132.0808 -3
  134.0965 C9H12N+ 1 134.0964 0.48
  136.1124 C9H14N+ 1 136.1121 2.09
  144.0801 C10H10N+ 1 144.0808 -4.83
  146.0963 C10H12N+ 1 146.0964 -0.59
  158.0961 C11H12N+ 1 158.0964 -2.12
  159.1041 C11H13N+ 1 159.1043 -1.01
  160.112 C11H14N+ 1 160.1121 -0.29
  174.1276 C12H16N+ 1 174.1277 -0.78
  175.1354 C12H17N+ 1 175.1356 -0.86
  176.1433 C12H18N+ 1 176.1434 -0.54
  188.1071 C12H14NO+ 1 188.107 0.58
  202.1225 C13H16NO+ 1 202.1226 -0.74
  298.1105 C14H20NO4S+ 1 298.1108 -0.99
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0649 12341 78
  132.0804 8088.7 51
  134.0965 10923.8 69
  136.1124 8040.4 51
  144.0801 4195.7 26
  146.0963 19572.5 125
  158.0961 5469.3 34
  159.1041 4878.6 31
  160.112 97845.9 625
  174.1276 56882.8 363
  175.1354 6209.8 39
  176.1433 36277.2 231
  188.1071 7058.8 45
  202.1225 156371.6 999
  298.1105 11068.2 70
//