ACCESSION: MSBNK-Athens_Univ-AU312405
RECORD_TITLE: Diazinon; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3124

CH$NAME: Diazinon
CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N₂O₃PS
CH$EXACT_MASS: 304.1010502
CH$SMILES: CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
CH$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$LINK: KEGG C14324
CH$LINK: PUBCHEM CID:3017
CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2909
CH$LINK: COMPTOX DTXSID9020407

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 305.1096
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0gb9-0900000000-49a403503b8e1237dddc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.052 C6H10NS+ 5 128.0528 -6.22
  135.0908 C8H11N2+ 5 135.0917 -6.71
  136.0748 C8H10NO+ 2 136.0757 -6.59
  136.0947 C7[13]CH11N2+ 1 136.0956 -6.26
  153.1014 C8H13N2O+ 2 153.1022 -5.36
  154.0545 C8H11OP+ 6 154.0542 2.2
  154.1046 C7[13]CH13N2O+ 1 154.1061 -9.94
  155.0576 C7[13]CH11OP+ 1 155.0581 -3.56
  167.0626 C9H12OP+ 6 167.062 3.24
  168.0705 C9H13OP+ 6 168.0699 3.6
  169.0787 C8H13N2S+ 6 169.0794 -3.88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  128.052 3324 7
  135.0908 29968 69
  136.0748 2248 5
  136.0947 3268 7
  153.1014 239648 552
  154.0545 28252 65
  154.1046 18076 41
  155.0576 2664 6
  167.0626 4020 9
  168.0705 3220 7
  169.0787 433680 999
//