ACCESSION: MSBNK-UFZ-WANA408725AF82PH
RECORD_TITLE: Metazachlor BH 479-9; 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$NAME: Metazachlor BH 479-9
CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.109627088
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
CH$LINK: PUBCHEM CID:139291839
CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71047190
CH$LINK: COMPTOX DTXSID501017811

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
AC$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 8.406 min

MS$FOCUSED_ION: BASE_PEAK 350.118
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5303419
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$SPLASH: splash10-053r-0900000000-248b3cd1cddd27178e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 4.37
  88.9696 C2HO2S+ 1 88.9692 4.79
  105.0704 C8H9+ 1 105.0699 4.78
  107.086 C8H11+ 1 107.0855 4.55
  118.0662 C2H14O3S+ 1 118.0658 3.54
  119.0735 C2H15O3S+ 2 119.0736 -1.3
  132.0814 C3H16O3S+ 2 132.0815 -0.43
  133.0767 C2H15NO3S+ 1 133.0767 0.17
  133.0889 C3H17O3S+ 2 133.0893 -2.95
  134.097 C3H18O3S+ 2 134.0971 -0.53
  156.0817 C5H16O3S+ 1 156.0815 1.76
  160.0764 C4H16O4S+ 2 160.0764 0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0546 14734.4 48
  88.9696 38342.7 126
  105.0704 157011.4 520
  107.086 3482.8 11
  118.0662 2351.8 7
  119.0735 4109.6 13
  132.0814 17182.2 56
  133.0767 7128.7 23
  133.0889 1615 5
  134.097 301631.1 999
  156.0817 2670.4 8
  160.0764 1414.3 4
//