ACCESSION: MSBNK-BAFG-CSL23111015830
RECORD_TITLE: Propyzamid; LC-ESI-QTOF; MS2; 70 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$NAME: Propyzamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₁Cl₂NO
CH$EXACT_MASS: 255.0218
CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl
CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
CH$LINK: CAS 23950-58-5
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 12.435 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.0291
MS$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$SPLASH: splash10-0abc-7900000000-6e2d1640268528a83beb
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  37.0075 1.3 30
  38.0149 1.3 30
  39.0231 6.9 162
  41.0385 5.3 125
  44.0132 10.8 255
  50.0156 1.4 33
  51.0227 1.9 44
  65.0387 2.1 49
  67.0536 0.7 16
  73.0071 0.7 16
  74.0148 19.6 462
  75.0232 3.8 89
  84.9843 0.8 18
  108.9836 42.3 999
  109.9909 2 47
  110.9995 1.2 28
  139.0048 0.7 16
  144.9601 10.9 257
  172.9664 8.1 191
//