ACCESSION: MSBNK-ACES_SU-AS000094
RECORD_TITLE: Chlorpyrifos; 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$NAME: Chlorpyrifos
CH$NAME: Diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane
CH$COMPOUND_CLASS: Pesticides; Organophosphate Insecticides; Organothiophosphates
CH$FORMULA: C₉H₁₁Cl₃NO₃PS
CH$EXACT_MASS: 348.9263
CH$SMILES: S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC
CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

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 POSITIVE
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 19.401900
AC$CHROMATOGRAPHY: UOA_RTI 801.0900
AC$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$FOCUSED_ION: BASE_PEAK 213.11406
MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-01ot-0901000000-8cd0023dea305192e9f4
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  64.97881 789291 22
  78.94022 346283 10
  96.95042 7154176 197
  106.94464 2291347 63
  114.9614 36328704 999
  124.98228 621011 17
  128.97701 405473 11
  132.97229 541179 15
  133.9558 5012279 138
  142.9928 759468 21
  150.91753 749524 21
  153.01347 3462981 95
  161.95068 238082 7
  171.02397 8753152 241
  177.92847 774224 21
  179.91724 463773 13
  179.96161 5195110 143
  185.03955 214390 6
  195.93863 192416 5
  197.92804 35744768 983
  212.58415 188509 5
  212.89648 316334 9
  213.90474 2177576 60
  225.95868 207681 6
  229.89865 181898 5
  275.85995 451226 12
  293.87167 7417951 204
  303.8923 244706 7
  321.90234 9234432 254
  349.93301 5523472 152
//