ACCESSION: MSBNK-UFZ-UF405454
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4054

CH$NAME: Metolachlor ESA
CH$NAME: 2-[2-Ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₅S
CH$EXACT_MASS: 329.1297
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=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$LINK: CHEBI 83679
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.858 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 328.1226
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0920000000-d3ab16786a156e962039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9682 C2HNO3S- 1 118.9683 -0.24
  119.9761 C2H2NO3S- 1 119.9761 0.15
  120.9601 C2HO4S- 1 120.9601 -0.43
  135.0816 C9H11O- 1 135.0815 0.32
  174.1289 C12H16N- 2 174.1288 0.46
  177.0099 C5H7NO4S- 1 177.0101 -1.5
  192.0336 C6H10NO4S- 1 192.0336 -0.27
  199.1364 C14H17N- 1 199.1366 -1.26
  232.1343 C14H18NO2- 1 232.1343 -0.2
  238.0538 C11H12NO3S- 1 238.0543 -2.42
  248.1655 C15H22NO2- 1 248.1656 -0.51
  256.0649 C11H14NO4S- 1 256.0649 0.05
  264.1602 C15H22NO3- 1 264.1605 -1.36
  296.096 C14H18NO4S- 1 296.0962 -0.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  118.9682 26062.9 97
  119.9761 55672.3 208
  120.9601 266761.3 999
  135.0816 27187 101
  174.1289 13376.3 50
  177.0099 9091.9 34
  192.0336 125133.6 468
  199.1364 9937.3 37
  232.1343 7282.2 27
  238.0538 4325.7 16
  248.1655 5766.5 21
  256.0649 38081.8 142
  264.1602 7837.1 29
  296.096 66017 247
//