ACCESSION: MSBNK-BAFG-CSL23111018884
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0fmi-5900000000-dacb0fdf60f552a8e10c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  44.9787 1.4 55
  46.9677 0.6 23
  46.9939 4.7 186
  62.0171 1.4 55
  62.9458 0.4 15
  63.0217 1.1 43
  64.0282 1.5 59
  65.0381 0.6 23
  69.9857 0.4 15
  75.0212 8.6 340
  76.0292 0.7 27
  78.993 16.2 642
  91.0544 0.5 19
  92.024 7.8 309
  93.0091 0.9 35
  93.0332 0.8 31
  96.0012 2.8 111
  107.9996 1.1 43
  109.0028 9.1 360
  110.0203 0.7 27
  122.023 1.3 51
  123.0289 1.7 67
  123.9972 1.8 71
  124.9801 25.2 999
  125.0085 0.5 19
  125.9682 0.5 19
  126.9747 0.5 19
  127.0146 1.1 43
  137.9849 0.4 15
  139.0174 1.5 59
  141.9652 0.6 23
  142.9958 1 39
  150.0282 3.9 154
  152.9558 0.8 31
  153.9623 9.4 372
  154.9696 11.9 471
  155.9776 1.4 55
  156.9858 0.6 23
  170.9626 1.4 55
  184.981 2.9 114
  185.9885 4.6 182
  199.9564 4.3 170
  214.976 1.3 51
  214.9852 0.6 23
  218.0187 0.8 31
  231.9813 2.4 95
//