ACCESSION: MSBNK-UFZ-WANA003311C9CFPH
RECORD_TITLE: Diazinon; 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$NAME: Diazinon
CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N₂O₃PS
CH$EXACT_MASS: 304.101050162
CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C
CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
CH$LINK: CAS 333-41-5
CH$LINK: CHEBI 34682
CH$LINK: KEGG D07856
CH$LINK: PUBCHEM CID:3017
CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2909
CH$LINK: COMPTOX DTXSID9020407

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 12.492 min

MS$FOCUSED_ION: BASE_PEAK 305.1093
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 47252096
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$SPLASH: splash10-0gb9-0900000000-6984911eceab0dfdc829
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 1 96.9508 -0.2
  109.0047 C2H6O3P+ 1 109.0049 -1.53
  114.9613 H4O3PS+ 1 114.9613 -0.26
  124.982 C2H6O2PS+ 1 124.9821 -0.15
  153.1022 C8H13N2O+ 1 153.1022 -0.17
  169.0794 C8H13N2S+ 1 169.0794 -0.1
  181.1335 C10H17N2O+ 1 181.1335 0.03
  197.1104 C10H17N2S+ 1 197.1107 -1.48
  206.0938 C12H14O3+ 2 206.0937 0.48
  231.0346 C12H9NO2S+ 2 231.0349 -0.97
  249.0461 C8H14N2O3PS+ 2 249.0457 1.52
  305.1084 C12H22N2O3PS+ 1 305.1083 0.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  96.9507 1018698.6 91
  109.0047 80399.7 7
  114.9613 920254.3 82
  124.982 237213.3 21
  153.1022 6443238 578
  169.0794 11124326 999
  181.1335 385241 34
  197.1104 59912.4 5
  206.0938 52458.3 4
  231.0346 41373.6 3
  249.0461 53042.3 4
  305.1084 1088357.1 97
//