ACCESSION: MSBNK-BAFG-CSL2311107151
RECORD_TITLE: Chlorpyrifos; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Chlorpyrifos
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C9H11Cl3NO3PS
CH$EXACT_MASS: 348.9263
CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
CH$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
CH$LINK: CAS 2921-88-2
CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.34 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4j-8900000000-1d176c0c9c5896806943
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  46.9912 0.5 13
  61.9846 1.4 38
  64.9828 9.7 269
  70.9745 0.6 16
  71.9795 2.2 61
  72.9862 0.7 19
  74.0059 0.4 11
  78.9422 12.2 338
  82.9467 0.6 16
  83.9778 2.7 74
  96.9515 26.6 738
  96.9812 0.5 13
  97.9791 0.5 13
  106.9454 36 999
  108.9712 11.8 327
  109.9791 1.1 30
  117.9357 0.9 24
  118.9455 3.2 88
  133.9534 0.4 11
  143.9398 4.4 122
  144.9488 0.7 19
  179.9146 1 27
//
