ACCESSION: MSBNK-BAFG-CSL23111018871
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$SPLASH: splash10-0fmi-5900000000-8d187adc8a6a70f7d2c1
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  44.9792 1.6 77
  46.967 0.6 29
  46.9934 4.6 224
  62.0164 1 48
  62.9442 0.5 24
  62.9991 0.5 24
  63.0216 1.2 58
  64.0295 1.7 82
  65.0379 0.7 34
  68.9795 0.5 24
  69.9862 0.7 34
  74.0143 0.8 38
  75.0214 7.7 375
  76.0294 0.4 19
  78.9924 11.8 575
  92.0245 4 194
  93.007 1 48
  96.0016 2.1 102
  108.0021 1.6 77
  109.0032 6.8 331
  110.0161 0.6 29
  122.0234 0.8 38
  123.0297 0.9 43
  123.9953 1.2 58
  124.9802 20.5 999
  127.0143 1.3 63
  137.9839 0.7 34
  138.9947 0.5 24
  139.007 0.5 24
  141.9655 0.6 29
  142.9996 0.4 19
  150.0287 1.2 58
  152.9578 0.5 24
  153.9615 6.9 336
  153.9923 0.5 24
  154.9697 10.9 531
  155.9754 1 48
  156.9856 0.6 29
  170.9636 0.9 43
  183.9781 0.6 29
  184.9819 1.3 63
  185.9887 3 146
  199.9553 2.7 131
  214.9812 1.1 53
  231.9808 3.2 155
  249.9899 0.4 19
//