ACCESSION: MSBNK-Eawag-EA050211
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0w29-0960000000-8bc010031755c808eaf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.26
  132.0808 C9H10N+ 1 132.0808 0.49
  134.096 C9H12N+ 1 134.0964 -3.32
  136.1119 C9H14N+ 1 136.1121 -1.15
  144.0806 C10H10N+ 1 144.0808 -1.43
  145.0885 C10H11N+ 1 145.0886 -0.69
  146.0964 C10H12N+ 1 146.0964 -0.18
  158.0962 C11H12N+ 1 158.0964 -1.37
  159.1046 C11H13N+ 1 159.1043 2.19
  160.112 C11H14N+ 1 160.1121 -0.66
  174.1275 C12H16N+ 1 174.1277 -1.07
  175.1354 C12H17N+ 1 175.1356 -0.86
  176.1432 C12H18N+ 1 176.1434 -1.17
  188.1069 C12H14NO+ 1 188.107 -0.48
  202.1225 C13H16NO+ 1 202.1226 -0.89
  298.1107 C14H20NO4S+ 1 298.1108 -0.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0648 7258.1 73
  132.0808 3154.4 31
  134.096 3273.4 32
  136.1119 2712 27
  144.0806 2896.8 29
  145.0885 3117.3 31
  146.0964 13476.5 135
  158.0962 2963.6 29
  159.1046 3063.3 30
  160.112 57419.3 578
  174.1275 32219.8 324
  175.1354 3027.5 30
  176.1432 19245.4 193
  188.1069 4427.6 44
  202.1225 99181.2 999
  298.1107 9442 95
//