ACCESSION: MSBNK-BAFG-CSL2311093068
RECORD_TITLE: Parathion; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Parathion
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₀H₁₄NO₅PS
CH$EXACT_MASS: 291.033
CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 56-38-2
CH$LINK: INCHIKEY LCCNCVORNKJIRZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 14.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 292.0403
MS$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$SPLASH: splash10-01vo-7900000000-2a1fc3f6574b076822ad
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0421 0.7 60
  66.0495 1 86
  75.0259 1.3 111
  78.9415 0.5 43
  92.0264 0.7 60
  93.0333 1.2 103
  93.054 0.6 51
  94.0418 11.6 999
  94.0718 0.6 51
  96.9514 5.1 439
  100.0064 0.5 43
  109.0098 1 86
  110.0179 6.9 594
  121.0383 0.6 51
  122.0212 0.5 43
  123.0309 8.1 697
  125.0044 0.7 60
  139.0102 0.9 77
  140.0338 1.1 94
  150.0296 0.5 43
  154.9695 1.4 120
  155.9955 2.7 232
  171.9728 2.4 206
  184.9871 0.8 68
//