ACCESSION: MSBNK-Eawag-EA029306
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0uxs-4900000000-ce1c6d19b36209036e3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 -0.47
  64.9788 H2O2P+ 1 64.9787 2.12
  67.0417 C4H5N+ 2 67.0417 1.18
  70.0652 C4H8N+ 2 70.0651 0.49
  78.9401 OPS+ 1 78.9402 -1.25
  80.9737 H2O3P+ 1 80.9736 1.4
  84.0444 C4H6NO+ 2 84.0444 0.71
  90.9942 C2H4O2P+ 1 90.9943 -1.57
  96.9509 H2O2PS+ 1 96.9508 0.89
  98.9843 H4O4P+ 1 98.9842 0.79
  100.0216 C4H6NS+ 2 100.0215 0.83
  109.005 C2H6O3P+ 1 109.0049 0.85
  114.9614 H4O3PS+ 1 114.9613 0.8
  153.1023 C8H13N2O+ 1 153.1022 0.46
  154.0561 C7H10N2S+ 1 154.0559 0.97
  167.0631 C8H11N2S+ 1 167.0637 -4.04
  169.0795 C8H13N2S+ 1 169.0794 0.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.995 32078.1 14
  64.9788 25465.2 11
  67.0417 25907.5 11
  70.0652 241538 110
  78.9401 24146.6 11
  80.9737 75720.5 34
  84.0444 776726 354
  90.9942 18699.7 8
  96.9509 1340500.6 611
  98.9843 184627.4 84
  100.0216 1439239.7 656
  109.005 151739.2 69
  114.9614 1027766.5 468
  153.1023 1006049.7 459
  154.0561 70037.3 31
  167.0631 17934.6 8
  169.0795 2189305.5 999
//