ACCESSION: MSBNK-UFZ-WANA4088237762PH
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 7.869 min

MS$FOCUSED_ION: BASE_PEAK 306.1282
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23311596
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$SPLASH: splash10-001i-1900000000-3782bcde8b3cd8f6cf86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0105 C2H5S+ 1 61.0106 -2.96
  62.9898 CH3OS+ 1 62.9899 -2.57
  77.0055 C2H5OS+ 1 77.0056 -0.39
  79.0542 C6H7+ 1 79.0542 -0.55
  103.0542 C8H7+ 1 103.0542 -0.22
  105.0005 C3H5O2S+ 1 105.0005 0.39
  105.0699 C8H9+ 1 105.0699 0.57
  106.0777 C8H10+ 1 106.0777 0.13
  107.0856 C8H11+ 1 107.0855 0.84
  118.0652 C8H8N+ 1 118.0651 0.41
  119.073 C8H9N+ 1 119.073 0.66
  123.0809 C8H11O+ 1 123.0804 4.09
  132.0809 C9H10N+ 1 132.0808 1.1
  133.0763 C8H9N2+ 1 133.076 1.81
  133.0887 C9H11N+ 1 133.0886 1.1
  134.0965 C9H12N+ 1 134.0964 0.53
  135.0998 C4H13N3O2+ 1 135.1002 -3.36
  156.0811 C11H10N+ 1 156.0808 2.28
  160.0757 C10H10NO+ 1 160.0757 0.35
  175.0994 C11H13NO+ 1 175.0992 1.41
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.0105 119662.3 46
  62.9898 279570.8 109
  77.0055 69329.7 27
  79.0542 20525.9 8
  103.0542 12719.1 4
  105.0005 301963.4 117
  105.0699 425092.9 165
  106.0777 6795 2
  107.0856 17657.5 6
  118.0652 10537.6 4
  119.073 10360.6 4
  123.0809 5402.8 2
  132.0809 103779.8 40
  133.0763 21031.7 8
  133.0887 32635.5 12
  134.0965 2561330.5 999
  135.0998 7512.1 2
  156.0811 25730.5 10
  160.0757 17940 6
  175.0994 17175.3 6
//