ACCESSION: MSBNK-BAFG-CSL23111018880
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 60 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$NAME: Parathion-methyl
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₈H₁₀NO₅PS
CH$EXACT_MASS: 263.0017
CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
CH$LINK: CAS 298-00-0
CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 12.495 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 264.009
MS$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$SPLASH: splash10-004i-9300000000-79286f75e00f587a24d2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  44.9785 3.2 296
  46.9674 2.2 203
  46.9937 5 462
  50.0132 0.9 83
  62.016 0.7 64
  62.9443 1.2 111
  63.0213 3 277
  64.029 1.3 120
  65.0393 0.6 55
  68.9773 1.4 129
  69.9862 0.8 74
  74.0135 2.2 203
  75.0217 10.8 999
  76.0295 1.8 166
  77.037 0.6 55
  78.993 5.9 545
  81.9854 0.9 83
  83.0026 0.5 46
  92.0231 0.9 83
  93.0086 0.9 83
  94.9922 0.5 46
  96.0013 0.7 64
  108.0008 1.9 175
  109.0037 1.3 120
  109.9918 0.6 55
  124.9807 2 185
  125.0163 0.5 46
  125.9687 1.2 111
  126.9754 0.5 46
  138.9944 0.5 46
  152.9535 0.4 37
  153.9615 2.6 240
  154.9692 4.3 397
//