ACCESSION: MSBNK-BAFG-CSL2311093075
RECORD_TITLE: Parathion; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-9600000000-ff1a9bdb31b574215bda
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  64.9819 0.5 48
  65.0426 1.4 135
  66.0499 2.3 223
  75.026 1.9 184
  77.0395 0.5 48
  78.9421 0.9 87
  81.0361 0.5 48
  92.0259 0.5 48
  93.0329 1.3 126
  94.042 10.3 999
  96.9509 4.5 436
  96.9704 0.5 48
  97.0117 0.7 67
  100.0064 0.8 77
  109.0102 1.5 145
  109.0268 0.6 58
  110.0189 4.5 436
  121.0384 0.5 48
  122.9929 0.7 67
  123.0304 3.7 358
  125.0057 1.1 106
  138.9925 0.5 48
  154.9702 1.2 116
  155.9944 0.8 77
  170.9647 0.5 48
  171.9752 1.5 145
//