ACCESSION: MSBNK-Eawag-EA029305
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0gb9-1900000000-3772ba2a27f51803e58a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.65
  84.0443 C4H6NO+ 2 84.0444 -0.48
  96.9507 H2O2PS+ 1 96.9508 -0.24
  98.9842 H4O4P+ 1 98.9842 0.19
  100.0216 C4H6NS+ 2 100.0215 0.03
  109.0048 C2H6O3P+ 1 109.0049 -0.98
  114.9613 H4O3PS+ 1 114.9613 0.02
  124.9823 C2H6O2PS+ 1 124.9821 1.73
  153.1022 C8H13N2O+ 1 153.1022 -0.45
  154.0562 C7H10N2S+ 1 154.0559 1.94
  169.0794 C8H13N2S+ 1 169.0794 0.08
  181.1331 C10H17N2O+ 1 181.1335 -2.43
  231.0338 C12H9NO2S+ 1 231.0349 -4.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.065 80513.4 15
  84.0443 428352.6 82
  96.9507 1325834.2 254
  98.9842 93700.1 17
  100.0216 633607.6 121
  109.0048 182486.9 35
  114.9613 1028196.5 197
  124.9823 29480.1 5
  153.1022 2639426.8 506
  154.0562 34401.6 6
  169.0794 5202790.9 999
  181.1331 19253 3
  231.0338 21135.1 4
//