ACCESSION: MSBNK-UFZ-WANA0033213166PH
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0gb9-2900000000-94adc3dfa931b353225c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9947 C2H3S+ 1 58.995 -4.34
  70.065 C4H8N+ 1 70.0651 -2.06
  80.9737 H2O3P+ 1 80.9736 0.56
  84.0444 C4H6NO+ 2 84.0444 -0.41
  90.9944 C2H4O2P+ 1 90.9943 0.7
  96.9507 H2O2PS+ 1 96.9508 -0.19
  100.0215 C4H6NS+ 2 100.0215 -0.18
  109.0049 C2H6O3P+ 1 109.0049 -0.21
  110.9664 CH4O2PS+ 1 110.9664 -0.22
  114.9613 H4O3PS+ 1 114.9613 -0.24
  124.982 C2H6O2PS+ 1 124.9821 -0.44
  128.0524 C6H10NS+ 1 128.0528 -3.63
  128.9769 CH6O3PS+ 2 128.977 -0.89
  152.0529 C8H10NS+ 2 152.0528 0.38
  153.1022 C8H13N2O+ 1 153.1022 -0.05
  154.0559 C7H10N2S+ 1 154.0559 -0.22
  167.0641 C8H11N2S+ 1 167.0637 1.98
  168.0724 C8H12N2S+ 2 168.0716 4.87
  169.0794 C8H13N2S+ 1 169.0794 0.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.9947 46382 4
  70.065 949548.5 96
  80.9737 115785.4 11
  84.0444 2322127.8 236
  90.9944 54523.3 5
  96.9507 3975981 404
  100.0215 3699039.5 376
  109.0049 571425.8 58
  110.9664 74019.6 7
  114.9613 2999863.8 305
  124.982 87131.9 8
  128.0524 27167.1 2
  128.9769 52091.1 5
  152.0529 22275.3 2
  153.1022 4969780.5 505
  154.0559 112036.7 11
  167.0641 46772.9 4
  168.0724 27156 2
  169.0794 9819935 999
//