ACCESSION: MSBNK-UFZ-WANA003325AF82PH
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0udj-6900000000-e590068b3a68facb0021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -3.63
  64.9785 H2O2P+ 1 64.9787 -2.19
  67.0415 C4H5N+ 1 67.0417 -1.75
  70.065 C4H8N+ 1 70.0651 -1.73
  78.9401 OPS+ 1 78.9402 -0.75
  80.9736 H2O3P+ 1 80.9736 0.18
  82.995 C4H3S+ 2 82.995 0.25
  84.0444 C4H6NO+ 2 84.0444 -0.23
  87.0918 C4H11N2+ 1 87.0917 1.81
  90.9943 C2H4O2P+ 1 90.9943 -0.55
  96.9508 H2O2PS+ 1 96.9508 0.21
  100.0216 C4H6NS+ 2 100.0215 0.05
  109.0049 C2H6O3P+ 1 109.0049 -0.07
  110.9665 CH4O2PS+ 1 110.9664 0.88
  114.9613 H4O3PS+ 1 114.9613 -0.04
  128.053 C6H10NS+ 2 128.0528 1.14
  128.977 CH6O3PS+ 1 128.977 0.06
  138.0787 C7H10N2O+ 1 138.0788 -0.63
  153.1023 C8H13N2O+ 1 153.1022 0.25
  154.0559 C7H10N2S+ 1 154.0559 -0.32
  168.0713 C8H12N2S+ 1 168.0716 -1.75
  169.0795 C8H13N2S+ 1 169.0794 0.43
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.9948 47360.1 22
  64.9785 29531 13
  67.0415 69847.4 32
  70.065 824528.4 385
  78.9401 32535.4 15
  80.9736 98403.9 46
  82.995 32267.1 15
  84.0444 1129492.5 528
  87.0918 9099.3 4
  90.9943 31194.5 14
  96.9508 1638144.9 765
  100.0216 2136785.2 999
  109.0049 209525.3 97
  110.9665 38713 18
  114.9613 1194639.1 558
  128.053 13697.9 6
  128.977 18169.6 8
  138.0787 9680.8 4
  153.1023 458681.4 214
  154.0559 84474 39
  168.0713 11036.4 5
  169.0795 1039240.2 485
//