ACCESSION: MSBNK-UFZ-WANA408803B085PH
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metazachlor BH 479-11
CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₉N₃O₂S
CH$EXACT_MASS: 305.119797848
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O
CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3
CH$LINK: PUBCHEM CID:51071993
CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26470876
CH$LINK: COMPTOX DTXSID201017812

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.906 min

MS$FOCUSED_ION: BASE_PEAK 306.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25693792
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 3.11.2

PK$SPLASH: splash10-001r-0940000000-fb4d85d6efb5e53f1492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0104 C2H5S+ 1 61.0106 -4.23
  62.9898 CH3OS+ 1 62.9899 -2.26
  77.0054 C2H5OS+ 1 77.0056 -2.2
  105.0005 C3H5O2S+ 1 105.0005 0.67
  134.0965 C9H12N+ 1 134.0964 0.73
  146.0964 C10H12N+ 2 146.0964 -0.11
  238.0898 C12H16NO2S+ 1 238.0896 0.65
  306.127 C15H20N3O2S+ 1 306.1271 -0.32
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.0104 18891.4 15
  62.9898 4170.6 3
  77.0054 3766.8 3
  105.0005 124227.8 100
  134.0965 1232759.6 999
  146.0964 7641.9 6
  238.0898 642118.4 520
  306.127 27054.4 21
//