ACCESSION: MSBNK-Eawag-EA029311
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0gb9-1900000000-cb95f2a89d6871b4c0f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 2 70.0651 0.49
  80.9736 H2O3P+ 1 80.9736 -0.33
  84.0445 C4H6NO+ 2 84.0444 0.83
  96.9509 H2O2PS+ 1 96.9508 1
  98.9842 H4O4P+ 1 98.9842 0.59
  100.0216 C4H6NS+ 2 100.0215 0.63
  109.0049 C2H6O3P+ 1 109.0049 0.39
  114.9614 H4O3PS+ 1 114.9613 0.8
  124.9821 C2H6O2PS+ 1 124.9821 0.53
  153.1024 C8H13N2O+ 1 153.1022 0.98
  154.0562 C7H10N2S+ 1 154.0559 2.07
  167.0634 C8H11N2S+ 1 167.0637 -2.37
  169.0796 C8H13N2S+ 1 169.0794 1.15
  197.1094 C11H18OP+ 1 197.109 2.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0652 66814.8 19
  80.9736 14740.8 4
  84.0445 292655.5 83
  96.9509 897882.7 255
  98.9842 65812.7 18
  100.0216 437074.3 124
  109.0049 123978.3 35
  114.9614 715534 203
  124.9821 29171 8
  153.1024 1806516.1 513
  154.0562 29563.6 8
  167.0634 16381 4
  169.0796 3512181.8 999
  197.1094 14628.3 4
//