ACCESSION: MSBNK-BAFG-CSL2311093069
RECORD_TITLE: Parathion; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
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$NAME: Parathion
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₀H₁₄NO₅PS
CH$EXACT_MASS: 291.033
CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 56-38-2
CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 14.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 292.0403
MS$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$SPLASH: splash10-00kf-9200000000-27f02e31d4a8bd00699a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  64.9897 0.6 86
  65.0433 1.7 246
  66.0501 4 579
  75.0259 2.6 376
  77.0408 0.6 86
  78.9423 0.8 115
  81.0389 0.4 57
  92.0264 0.9 130
  93.0365 1.5 217
  93.0583 0.5 72
  94.0421 6.9 999
  94.0635 0.7 101
  96.9508 2.6 376
  97.0125 1.2 173
  109.011 1.3 188
  110.0185 2 289
  121.0409 0.5 72
  123.0321 1 144
  125.0068 0.4 57
  154.9699 0.8 115
//