ACCESSION: MSBNK-BAFG-CSL23111018877
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0fb9-9600000000-ca80082d317442cf1ad7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  44.9788 2.1 163
  46.9666 1.2 93
  46.994 5.4 421
  62.0181 1.6 124
  62.9441 0.9 70
  63.0214 2.3 179
  64.0295 1.5 117
  65.0367 0.7 54
  69.9855 0.7 54
  74.0135 1.8 140
  75.0215 11.1 866
  76.0303 1.1 85
  77.0378 0.8 62
  78.9934 12.8 999
  91.0523 0.5 39
  92.0238 3.7 288
  93.0095 1 78
  93.031 0.7 54
  94.9924 0.7 54
  95.9998 2 156
  108.0003 2.4 187
  109.003 4.8 374
  123.0287 0.5 39
  123.9964 0.7 54
  124.9788 7.5 585
  125.0132 0.4 31
  125.9669 0.6 46
  126.9764 0.6 46
  139.0202 1.1 85
  141.962 0.7 54
  150.0256 0.9 70
  153.9622 5.3 413
  154.9684 8.9 694
  170.9635 0.9 70
  184.984 1.7 132
  185.9892 0.6 46
  199.9532 0.6 46
//