ACCESSION: MSBNK-Eawag-EA029312
RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0uxs-3900000000-8d43918e6bdf5a791827
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.21
  64.9786 H2O2P+ 1 64.9787 -0.81
  67.0417 C4H5N+ 2 67.0417 -0.01
  70.0652 C4H8N+ 2 70.0651 0.35
  78.94 OPS+ 1 78.9402 -1.88
  80.9737 H2O3P+ 1 80.9736 0.53
  84.0444 C4H6NO+ 2 84.0444 0.47
  90.9943 C2H4O2P+ 1 90.9943 0.08
  96.9508 H2O2PS+ 1 96.9508 0.58
  98.9842 H4O4P+ 1 98.9842 0.29
  100.0216 C4H6NS+ 2 100.0215 0.53
  109.0049 C2H6O3P+ 1 109.0049 0.03
  114.9614 H4O3PS+ 1 114.9613 0.37
  153.1022 C8H13N2O+ 1 153.1022 -0.06
  154.0558 C7H10N2S+ 1 154.0559 -0.52
  167.0635 C8H11N2S+ 1 167.0637 -1.23
  169.0795 C8H13N2S+ 1 169.0794 0.56
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.995 17606.1 10
  64.9786 12243.8 7
  67.0417 21219.9 12
  70.0652 162663.9 96
  78.94 9192.8 5
  80.9737 43980 26
  84.0444 564272.6 334
  90.9943 18323.2 10
  96.9508 943615.8 558
  98.9842 107369.7 63
  100.0216 1080561.3 639
  109.0049 123722.6 73
  114.9614 743838.6 440
  153.1022 780511.4 462
  154.0558 56140.4 33
  167.0635 12230.6 7
  169.0795 1686958.1 999
//