ACCESSION: MSBNK-UFZ-WANA003313D9F1PH
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0gb9-1900000000-10b80106ad719a0190e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.84
  80.9737 H2O3P+ 1 80.9736 0.89
  84.0444 C4H6NO+ 2 84.0444 -0.44
  96.9508 H2O2PS+ 1 96.9508 -0.04
  98.0965 C6H12N+ 2 98.0964 0.36
  100.0215 C4H6NS+ 2 100.0215 0.02
  109.0049 C2H6O3P+ 1 109.0049 -0.06
  110.9664 CH4O2PS+ 1 110.9664 -0.28
  114.9613 H4O3PS+ 1 114.9613 -0.06
  124.9821 C2H6O2PS+ 1 124.9821 -0.03
  128.9773 CH6O3PS+ 1 128.977 2.65
  142.9927 C2H8O3PS+ 1 142.9926 0.85
  153.1022 C8H13N2O+ 1 153.1022 0.03
  167.0641 C8H11N2S+ 1 167.0637 2.08
  169.0794 C8H13N2S+ 1 169.0794 -0.01
  181.1336 C10H17N2O+ 1 181.1335 0.19
  197.1109 C10H17N2S+ 1 197.1107 0.84
  206.0945 C8H17NO3P+ 2 206.0941 2.31
  231.0346 C12H9NO2S+ 2 231.0349 -0.97
  249.0457 C8H14N2O3PS+ 2 249.0457 -0.08
  305.1079 C12H22N2O3PS+ 1 305.1083 -1.26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  70.065 17361.5 3
  80.9737 7935.2 1
  84.0444 100275.9 17
  96.9508 1009737.4 179
  98.0965 19101.6 3
  100.0215 105232.7 18
  109.0049 133042.3 23
  110.9664 17002.8 3
  114.9613 759758.1 135
  124.9821 131845 23
  128.9773 8674.9 1
  142.9927 17821.2 3
  153.1022 3314238 589
  167.0641 13566.1 2
  169.0794 5614310 999
  181.1336 89855.1 15
  197.1109 28463.2 5
  206.0945 8542 1
  231.0346 20023.6 3
  249.0457 10814 1
  305.1079 46344.6 8
//