ACCESSION: MSBNK-BAFG-CSL23111018881
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00e9-1930000000-d2aeffbb484aced52287
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  46.9937 1.9 27
  62.0175 0.7 10
  75.0213 2.1 30
  78.9925 11.9 174
  91.0525 0.8 11
  92.024 3.2 46
  93.0319 0.9 13
  96.0012 1.4 20
  108.0018 0.9 13
  109.0035 21.4 313
  122.0224 2 29
  123.0289 4.2 61
  123.9965 4 58
  124.9807 68.1 999
  127.0145 2.6 38
  138.0017 0.8 11
  139.0071 2.4 35
  142.9906 1.5 22
  150.0298 4.8 70
  153.9612 4.8 70
  153.9924 2.6 38
  154.9701 8.4 123
  155.9783 2 29
  156.9869 0.8 11
  168.9902 0.8 11
  169.0158 1.6 23
  170.9652 1.3 19
  183.9752 0.8 11
  184.9801 3.5 51
  185.9883 16.8 246
  199.9554 18.4 269
  201.9836 1.2 17
  214.9797 6.4 93
  218.0161 3.3 48
  231.981 53.7 787
  249.9913 4.5 66
  264.0115 1.2 17
//