ACCESSION: MSBNK-UFZ-WANA0033237762PH
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 80%; 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$NAME: Diazinon
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 12.467 min

MS$FOCUSED_ION: BASE_PEAK 305.1092
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72933768
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$SPLASH: splash10-0uxs-4900000000-b2c18bee577e15317ee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -4.02
  64.9784 H2O2P+ 1 64.9787 -4.78
  67.0416 C4H5N+ 1 67.0417 -1.41
  70.065 C4H8N+ 1 70.0651 -1.84
  78.9401 OPS+ 1 78.9402 -1.33
  80.9736 H2O3P+ 1 80.9736 -0.48
  82.995 C4H3S+ 2 82.995 -0.21
  84.0444 C4H6NO+ 2 84.0444 -0.23
  87.0917 C4H11N2+ 1 87.0917 -0.03
  90.9943 C2H4O2P+ 1 90.9943 -0.64
  96.9508 H2O2PS+ 1 96.9508 0.13
  100.0215 C4H6NS+ 2 100.0215 -0.03
  109.0049 C2H6O3P+ 1 109.0049 -0.07
  110.9664 CH4O2PS+ 1 110.9664 -0.15
  114.9613 H4O3PS+ 1 114.9613 -0.04
  124.9819 C2H6O2PS+ 1 124.9821 -1.17
  128.0525 C6H10NS+ 2 128.0528 -2.44
  128.9768 CH6O3PS+ 2 128.977 -1.24
  138.0791 C7H10N2O+ 1 138.0788 2.13
  153.1023 C8H13N2O+ 1 153.1022 0.25
  154.0559 C7H10N2S+ 1 154.0559 0.07
  167.064 C8H11N2S+ 1 167.0637 1.25
  168.0714 C8H12N2S+ 1 168.0716 -0.94
  169.0795 C8H13N2S+ 1 169.0794 0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.9948 53676.7 15
  64.9784 16206 4
  67.0416 59003.1 17
  70.065 1011589.2 300
  78.9401 15280.5 4
  80.9736 119587.5 35
  82.995 28465.6 8
  84.0444 1693726.1 503
  87.0917 14040.8 4
  90.9943 38254.2 11
  96.9508 2488566.2 740
  100.0215 3147567.8 936
  109.0049 336812.7 100
  110.9664 47942.1 14
  114.9613 1792468.5 533
  124.9819 21496.8 6
  128.0525 13666.5 4
  128.9768 28354.9 8
  138.0791 16946.4 5
  153.1023 1591036.6 473
  154.0559 132462.1 39
  167.064 26250.3 7
  168.0714 16305.5 4
  169.0795 3359017.8 999
//