ACCESSION: MSBNK-UFZ-WANA408825AF82PH
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-594fe6747e492645bfe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0105 C2H5S+ 1 61.0106 -2.96
  62.9897 CH3OS+ 1 62.9899 -2.82
  77.0055 C2H5OS+ 1 77.0056 -0.68
  79.0542 C6H7+ 1 79.0542 -0.45
  103.0542 C8H7+ 1 103.0542 -0.15
  105.0005 C3H5O2S+ 1 105.0005 0.31
  105.0699 C8H9+ 1 105.0699 0.28
  106.0778 C8H10+ 1 106.0777 0.64
  107.0855 C8H11+ 1 107.0855 -0.65
  118.0651 C8H8N+ 1 118.0651 -0.24
  119.073 C8H9N+ 1 119.073 0.27
  123.0806 C8H11O+ 1 123.0804 1.42
  132.0809 C9H10N+ 1 132.0808 0.87
  133.0761 C8H9N2+ 1 133.076 0.66
  133.0886 C9H11N+ 2 133.0886 -0.16
  134.0965 C9H12N+ 1 134.0964 0.3
  156.0811 C11H10N+ 1 156.0808 1.99
  160.0759 C10H10NO+ 1 160.0757 1.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.0105 80117.5 49
  62.9897 318499.7 198
  77.0055 46930.1 29
  79.0542 56920.3 35
  103.0542 28779.9 17
  105.0005 122949.7 76
  105.0699 709627.3 442
  106.0778 17006.9 10
  107.0855 21264.8 13
  118.0651 14676.5 9
  119.073 19010.2 11
  123.0806 10007.7 6
  132.0809 118003 73
  133.0761 30293.5 18
  133.0886 13272.6 8
  134.0965 1603243 999
  156.0811 22965.1 14
  160.0759 11233.6 6
//