ACCESSION: MSBNK-Eawag-EA029310
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 293

CH$NAME: Diazinon
CH$NAME: diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-phosphorane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N₂O₃PS
CH$EXACT_MASS: 304.1011
CH$SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.1095
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0gb9-0900000000-cf4033176e3d7c36c589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0443 C4H6NO+ 2 84.0444 -0.84
  96.9508 H2O2PS+ 1 96.9508 0.48
  98.9842 H4O4P+ 1 98.9842 -0.02
  100.0216 C4H6NS+ 2 100.0215 0.73
  109.0049 C2H6O3P+ 1 109.0049 0.03
  114.9614 H4O3PS+ 1 114.9613 0.28
  124.9821 C2H6O2PS+ 1 124.9821 0.13
  153.1023 C8H13N2O+ 1 153.1022 0.59
  169.0795 C8H13N2S+ 1 169.0794 0.73
  181.1335 C10H17N2O+ 1 181.1335 -0.27
  197.1105 C10H17N2S+ 1 197.1107 -0.94
  231.0352 C12H9NO2S+ 2 231.0349 1.51
  249.0456 C8H14N2O3PS+ 2 249.0457 -0.51
  305.1085 C12H22N2O3PS+ 1 305.1083 0.73
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.0443 27167.7 5
  96.9508 684688.3 141
  98.9842 23136.3 4
  100.0216 40671.6 8
  109.0049 73322.6 15
  114.9614 554403.8 114
  124.9821 69114.1 14
  153.1023 2762929.4 569
  169.0795 4845804.6 999
  181.1335 138048.9 28
  197.1105 22173.4 4
  231.0352 23517.4 4
  249.0456 12812 2
  305.1085 162573.3 33
//