ACCESSION: MSBNK-ACES_SU-AS000164
RECORD_TITLE: Chlorpyrifos; LC-ESI-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-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$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 19.413700
AC$CHROMATOGRAPHY: UOA_RTI 801.7100
AC$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$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-01ot-1900000000-b1422a65647f25e615b2
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  64.97885 13915136 29
  78.94016 11817984 25
  96.95015 204109568 432
  106.94515 48236288 102
  114.9614 472539648 999
  124.98209 7811111 17
  133.95598 102275584 216
  150.91772 9763328 21
  153.01341 30402304 64
  161.95088 5294553 11
  171.02419 25107200 53
  177.92867 13840896 29
  179.91743 9567744 20
  179.9615 93320704 197
  197.92825 341357568 722
  212.80251 7512441 16
  213.90495 28972288 61
  275.85956 5109449 11
  293.87189 38872320 82
  321.90253 40985088 87
  349.9332 19322880 41
//