ACCESSION: MSBNK-Eawag-EA029313
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0w2a-7900000000-37289512a80be0d06b70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.21
  64.9787 H2O2P+ 1 64.9787 -0.04
  67.0417 C4H5N+ 2 67.0417 0.59
  70.0651 C4H8N+ 2 70.0651 0.2
  78.9403 OPS+ 1 78.9402 0.65
  80.9736 H2O3P+ 1 80.9736 0.28
  82.995 C4H3S+ 2 82.995 0.03
  84.0444 C4H6NO+ 2 84.0444 0.71
  90.9944 C2H4O2P+ 1 90.9943 0.74
  96.9508 H2O2PS+ 1 96.9508 0.58
  98.9842 H4O4P+ 1 98.9842 -0.12
  100.0216 C4H6NS+ 2 100.0215 0.53
  109.0049 C2H6O3P+ 1 109.0049 0.03
  114.9614 H4O3PS+ 1 114.9613 0.45
  153.0481 C7H9N2S+ 1 153.0481 -0.1
  153.1023 C8H13N2O+ 1 153.1022 0.26
  154.056 C7H10N2S+ 1 154.0559 0.32
  169.0794 C8H13N2S+ 1 169.0794 0.02
  305.1095 C12H22N2O3PS+ 1 305.1083 3.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.995 25784.1 26
  64.9787 19919.6 20
  67.0417 53428.1 54
  70.0651 181474.5 184
  78.9403 24554.6 24
  80.9736 39753.6 40
  82.995 20489.7 20
  84.0444 480703.6 487
  90.9944 16934.7 17
  96.9508 850242.3 862
  98.9842 165975.6 168
  100.0216 985249 999
  109.0049 72924.2 73
  114.9614 659417.1 668
  153.0481 42720.8 43
  153.1023 158730.4 160
  154.056 58637.4 59
  169.0794 427213.9 433
  305.1095 16087.9 16
//