ACCESSION: MSBNK-Eawag-EA050254
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 328.1225
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1224
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$SPLASH: splash10-004i-9603000000-a4438cb2359f13a9c223
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9703 CHO2S- 1 76.9703 0.73
  79.9575 O3S- 1 79.9574 1.46
  93.9729 CH2O3S- 1 93.973 -1.42
  118.9684 C2HNO3S- 1 118.9683 0.9
  119.9762 C2H2NO3S- 1 119.9761 0.85
  120.9603 C2HO4S- 1 120.9601 1.88
  135.0816 C9H11O- 1 135.0815 0.6
  174.129 C12H16N- 1 174.1288 1.07
  256.0669 C14H12N2OS- 1 256.0676 -2.82
  296.0957 C14H18NO4S- 1 296.0962 -1.56
  328.1226 C15H22NO5S- 1 328.1224 0.56
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.9703 260503.3 141
  79.9575 1837156.3 999
  93.9729 35850.1 19
  118.9684 159399.8 86
  119.9762 134930.8 73
  120.9603 977989.8 531
  135.0816 237714.8 129
  174.129 39172.1 21
  256.0669 47471.4 25
  296.0957 54837.5 29
  328.1226 933765 507
//