ACCESSION: MSBNK-BAFG-CSL23111018137
RECORD_TITLE: Propamocarb; LC-ESI-QTOF; MS2; 100 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$NAME: Propamocarb
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₉H₂₀N₂O₂
CH$EXACT_MASS: 188.1525
CH$SMILES: CCCOC(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
CH$LINK: CAS 24579-73-5
CH$LINK: INCHIKEY WZZLDXDUQPOXNW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.882 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 189.1598
MS$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$SPLASH: splash10-000f-9000000000-abdaea02dcb569177144
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  30.0344 2.1 165
  35.9996 0.5 39
  37.0078 2.8 220
  38.0029 0.9 70
  38.0161 2.2 173
  39.0232 8.4 660
  41.0394 1.6 125
  42.0341 12.7 999
  43.0417 2.3 180
  44.0486 1.6 125
  44.9982 2.9 228
  58.066 0.7 55
//