ACCESSION: MSBNK-UFZ-WANA0033155BE0PH
RECORD_TITLE: Diazinon; 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$NAME: Diazinon
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0gb9-1900000000-447274a27843c6eff64b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.29
  80.9737 H2O3P+ 1 80.9736 0.98
  84.0444 C4H6NO+ 2 84.0444 0.28
  96.9508 H2O2PS+ 1 96.9508 0.59
  98.0964 C6H12N+ 2 98.0964 -0.18
  100.0216 C4H6NS+ 2 100.0215 0.48
  109.005 C2H6O3P+ 1 109.0049 0.5
  110.9665 CH4O2PS+ 1 110.9664 0.75
  114.9614 H4O3PS+ 1 114.9613 0.54
  124.9822 C2H6O2PS+ 1 124.9821 0.77
  128.9771 CH6O3PS+ 1 128.977 0.99
  142.9929 C2H8O3PS+ 1 142.9926 1.6
  152.0532 C4H13N2PS+ 2 152.0532 0.12
  153.1024 C8H13N2O+ 1 153.1022 0.73
  154.0561 C7H10N2S+ 1 154.0559 1.05
  167.0642 C8H11N2S+ 1 167.0637 2.45
  169.0795 C8H13N2S+ 1 169.0794 0.71
  181.1339 C10H17N2O+ 1 181.1335 2.05
  197.1105 C10H17N2S+ 1 197.1107 -0.86
  231.0351 C8H12N2O2PS+ 2 231.0352 -0.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.065 82746.7 25
  80.9737 13768.4 4
  84.0444 263887.8 81
  96.9508 898201.5 276
  98.0964 18856.7 5
  100.0216 352961 108
  109.005 139931.1 43
  110.9665 17481.4 5
  114.9614 656783.2 202
  124.9822 52020.3 16
  128.9771 7778.9 2
  142.9929 6081.4 1
  152.0532 3990.5 1
  153.1024 1825941.4 562
  154.0561 9866.5 3
  167.0642 15211.3 4
  169.0795 3243729 999
  181.1339 16660.5 5
  197.1105 9893.4 3
  231.0351 11214.2 3
//