ACCESSION: MSBNK-UFZ-WANA4088213166PH
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-62a28f91573ed2b8728a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0105 C2H5S+ 1 61.0106 -2.71
  62.9898 CH3OS+ 1 62.9899 -2.33
  77.0055 C2H5OS+ 1 77.0056 -0.29
  105.0005 C3H5O2S+ 1 105.0005 0.53
  105.0699 C8H9+ 1 105.0699 0.5
  107.0852 C8H11+ 2 107.0855 -3.29
  118.065 C8H8N+ 2 118.0651 -1.08
  132.081 C9H10N+ 1 132.0808 1.45
  133.0761 C8H9N2+ 1 133.076 0.2
  133.0888 C9H11N+ 1 133.0886 1.56
  134.0965 C9H12N+ 1 134.0964 0.64
  146.0971 C10H12N+ 1 146.0964 4.71
  156.0811 C11H10N+ 1 156.0808 2.18
  160.0761 C10H10NO+ 1 160.0757 2.36
  175.0992 C11H13NO+ 1 175.0992 0.19
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.0105 124291.1 53
  62.9898 138879 60
  77.0055 47926.3 20
  105.0005 403201.6 174
  105.0699 100763.2 43
  107.0852 5691.1 2
  118.065 5234.1 2
  132.081 45443.1 19
  133.0761 6442.1 2
  133.0888 34514.1 14
  134.0965 2302438 999
  146.0971 5757.6 2
  156.0811 11774.6 5
  160.0761 16068.1 6
  175.0992 31071.2 13
//