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MassBank Record: MSBNK-Athens_Univ-AU312402

Diazinon; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU312402
RECORD_TITLE: Diazinon; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 305.1092
MS$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$SPLASH: splash10-0ldi-0915000000-ced91e8448a6f8b1969d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9608 H4O3PS+ 1 114.9613 -4.75
  124.9813 C2H6O2PS+ 1 124.9821 -6.2
  153.1014 C8H13N2O+ 2 153.1022 -5.31
  169.0788 C8H13N2S+ 6 169.0794 -3.46
  181.1328 C10H17N2O+ 1 181.1335 -4.3
  231.0344 C8H12N2O2PS+ 1 231.0352 -3.2
  249.0455 C12H11NO3S+ 3 249.0454 0.27
  277.0769 C10H18N2O3PS+ 1 277.077 -0.28
  305.1085 C12H22N2O3PS+ 1 305.1083 0.66
  306.1116 C11[13]CH22N2O3PS+ 1 306.1112 1.31
  307.1064 C12H22N2O3P[34]S+ 1 307.1067 -0.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  114.9608 15208 6
  124.9813 53784 23
  153.1014 1798516 753
  169.0788 2383704 999
  181.1328 58776 25
  231.0344 23856 10
  249.0455 315892 132
  277.0769 270820 113
  305.1085 2201976 922
  306.1116 207116 87
  307.1064 57396 24
//

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