ACCESSION: MSBNK-BAFG-CSL2311093078
RECORD_TITLE: Parathion; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-006x-4910000000-dc991548fa42f83f3397
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  75.0266 0.6 39
  93.0343 1.1 71
  93.0595 0.5 32
  94.0423 15.3 999
  94.087 0.5 32
  96.9508 8.3 541
  97.0112 0.6 39
  100.009 0.4 26
  109.0088 0.9 58
  110.0185 10.3 672
  122.024 0.7 45
  123.0309 12 783
  125.0048 1.6 104
  126.0125 0.8 52
  139.0087 1.6 104
  139.0308 0.4 26
  140.0335 6.8 444
  150.0299 0.4 26
  153.9941 0.5 32
  154.9714 0.9 58
  155.9981 4.8 313
  156.0109 2.8 182
  170.9687 0.6 39
  171.9736 6.5 424
  184.9872 0.5 32
  187.9704 0.7 45
  189.9855 3 195
  201.9879 0.6 39
  217.9664 3.3 215
  218.9732 1.4 91
  235.978 3.5 228
//