ACCESSION: MSBNK-BAFG-CSL23111018870
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ba-9000000000-19e5c6788c7810d45eef
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  44.9787 4.3 511
  46.9673 2.2 261
  46.9941 3.3 392
  50.0137 2.3 273
  61.0068 0.5 59
  62.0154 0.9 107
  62.9435 1.8 214
  62.9982 0.8 95
  63.0218 4.3 511
  64.0296 0.5 59
  65.0367 0.9 107
  68.9771 1.9 225
  69.9858 0.9 107
  73.0065 0.6 71
  74.0133 5.3 630
  75.0214 8.4 999
  76.0296 1 118
  77.037 0.7 83
  78.9936 1.9 225
  81.9854 1 118
  94.9939 0.8 95
  108 3 356
  125.9655 0.4 47
  154.9683 0.8 95
//