ACCESSION: MSBNK-ACES_SU-AS000044
RECORD_TITLE: Diazinon; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Diazinon
CH$NAME: Diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: Pesticides; Organophosphate Insecticides; Organothiophosphates
CH$FORMULA: C₁₂H₂₁N₂O₃PS
CH$EXACT_MASS: 304.1011
CH$SMILES: S=P(OC=1N=C(N=C(C1)C)C(C)C)(OCC)OCC
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.721400
AC$CHROMATOGRAPHY: UOA_RTI 713.1800
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 94.93628
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0941
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00kf-9812000000-e530981b8c83765c4b8d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  62.96417 45740 46
  68.02556 10352 10
  78.95909 29348 29
  94.93628 1003408 999
  96.93228 25585 25
  133.07701 16404 16
  140.97795 253931 253
  142.97386 9131 9
  167.06525 8290 8
  169.00978 771536 768
  170.01279 19712 20
  171.00494 17165 17
  186.03062 8312 8
  214.02507 22112 22
  214.19279 24659 25
  215.03401 51709 51
  217.0052 13938 14
  229.02127 80424 80
  275.06265 13627 14
  301.10699 8498 8
  302.1149 54952 55
  303.09314 192610 192
  303.11511 10974 11
  304.08615 15772 16
  304.10037 9013 9
  305.08759 8892 9
//