ACCESSION: MSBNK-UFZ-WANA4087155BE0PH
RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 60%; 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$NAME: Metazachlor BH 479-9
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.253 min

MS$FOCUSED_ION: BASE_PEAK 116.9863
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1236185.75
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$SPLASH: splash10-001i-0900000000-b4aebc58f7fc2e51de5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -1.54
  88.9692 C2HO2S+ 1 88.9692 0.77
  105.0699 C8H9+ 1 105.0699 0.66
  106.9798 C2H3O3S+ 1 106.9797 0.96
  130.9799 C4H3O3S+ 1 130.9797 1.16
  132.0809 C9H10N+ 2 132.0808 0.97
  133.0888 C3H17O3S+ 2 133.0893 -3.42
  134.0965 C9H12N+ 2 134.0964 0.62
  146.0964 C10H12N+ 2 146.0964 -0.32
  148.9904 C4H5O4S+ 1 148.9903 0.41
  160.076 C4H16O4S+ 2 160.0764 -2.08
  168.9934 C5H3N3O2S+ 1 168.994 -3.96
  175.0993 C11H13NO+ 3 175.0992 1.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0446 1861.7 1
  88.9692 40248.7 37
  105.0699 12756.5 11
  106.9798 3097.7 2
  130.9799 13327.5 12
  132.0809 6295.3 5
  133.0888 10015.2 9
  134.0965 1064135.1 999
  146.0964 1808 1
  148.9904 17604.8 16
  160.076 4465.2 4
  168.9934 2350.9 2
  175.0993 12292.8 11
//