ACCESSION: MSBNK-BAFG-CSL23111018921
RECORD_TITLE: Etrimfos; LC-ESI-QTOF; MS2; 130 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$NAME: Etrimfos
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₀H₁₇N₂O₄PS
CH$EXACT_MASS: 292.0647
CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
CH$LINK: CAS 38260-54-7
CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 14.241 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 293.072
MS$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$SPLASH: splash10-0007-9000000000-7f841d9711b13b92b207
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  31.9703 1.9 10
  38.0014 2.5 13
  40.0177 14.6 79
  41.0022 2.2 11
  41.0254 2.6 14
  43.9711 8.5 46
  44.9789 183.3 999
  45.9749 2.8 15
  45.9863 7.8 42
  46.9682 81.4 443
  46.9891 21.7 118
  48.9827 2.4 13
  56.048 2 10
  56.9779 2.7 14
  62.9439 16 87
  62.9982 4.4 23
  68.0117 11.7 63
  68.9962 3 16
  78.9386 3.2 17
  78.9932 2.6 14
//