ACCESSION: MSBNK-Eawag-EA029307
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0w2a-6900000000-8011c485731c42bd49f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.4
  64.9788 H2O2P+ 1 64.9787 2.12
  67.0417 C4H5N+ 2 67.0417 1.33
  70.0652 C4H8N+ 2 70.0651 0.92
  78.9402 OPS+ 1 78.9402 0.27
  80.9737 H2O3P+ 1 80.9736 0.65
  82.9951 C4H3S+ 2 82.995 1.11
  84.0444 C4H6NO+ 2 84.0444 0.12
  90.9939 C2H4O2P+ 1 90.9943 -4.31
  96.9508 H2O2PS+ 1 96.9508 0.17
  98.9842 H4O4P+ 1 98.9842 0.08
  100.0216 C4H6NS+ 2 100.0215 0.23
  109.0051 C2H6O3P+ 1 109.0049 1.49
  114.9614 H4O3PS+ 1 114.9613 0.28
  153.048 C7H9N2S+ 1 153.0481 -0.89
  153.1022 C8H13N2O+ 1 153.1022 -0.52
  154.0561 C7H10N2S+ 1 154.0559 1.1
  169.0795 C8H13N2S+ 1 169.0794 0.32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.9951 45416.8 30
  64.9788 49656.7 33
  67.0417 71905.6 48
  70.0652 247802.6 167
  78.9402 51238.8 34
  80.9737 76234 51
  82.9951 32709.5 22
  84.0444 690891 467
  90.9939 19149.3 12
  96.9508 1244099.9 842
  98.9842 224591.4 152
  100.0216 1474910.8 999
  109.0051 144370.5 97
  114.9614 971648.2 658
  153.048 82818.9 56
  153.1022 266715.7 180
  154.0561 73130.3 49
  169.0795 584492.1 395
//