ACCESSION: MSBNK-UFZ-WANA408811C9CFPH
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 7.983 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 7857549
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$SPLASH: splash10-001i-0900000000-cab9193686a1a47b23c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.99
  62.9898 CH3OS+ 1 62.9899 -1.2
  77.0056 C2H5OS+ 1 77.0056 0.14
  105.0007 C3H5O2S+ 1 105.0005 2.22
  127.0324 C5H7N2S+ 1 127.0324 -0.35
  133.0892 C9H11N+ 1 133.0886 4.29
  134.0967 C9H12N+ 1 134.0964 2.21
  146.0968 C10H12N+ 1 146.0964 2.29
  160.0763 C10H10NO+ 1 160.0757 3.86
  175.0996 C11H13NO+ 1 175.0992 2.49
  238.0902 C12H16NO2S+ 1 238.0896 2.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0106 36645.7 43
  62.9898 7627.3 9
  77.0056 4689.7 5
  105.0007 253685.9 300
  127.0324 1115.6 1
  133.0892 3552.3 4
  134.0967 844415.8 999
  146.0968 3880 4
  160.0763 1922.6 2
  175.0996 14685.6 17
  238.0902 8905.7 10
//