ACCESSION: MSBNK-BAFG-CSL23111017991
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; 120 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$NAME: Pethoxamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₆H₂₂ClNO₂
CH$EXACT_MASS: 295.1339
CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
CH$LINK: CAS 106700-29-2
CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 12.961 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412
MS$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$SPLASH: splash10-014i-9300000000-0f3f23d68e8c8c0f04c7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0071 1.7 69
  38.0149 1.6 65
  39.0229 11.4 468
  41.0382 1.5 61
  45.0336 0.6 24
  48.983 0.5 20
  50.0147 2.2 90
  51.0224 5.5 226
  61.0067 1.4 57
  62.0143 2.1 86
  63.0221 7 287
  65.0381 22.7 933
  74.0145 1.3 53
  75.0221 1.4 57
  76.029 0.6 24
  77.0375 5.9 242
  78.0456 0.7 28
  86.0137 0.7 28
  87.0222 0.7 28
  88.0297 0.5 20
  89.0375 9.7 398
  91.0531 10.9 448
  102.0452 2.3 94
  103.053 0.7 28
  115.053 24.3 999
  116.059 0.6 24
  126.0443 0.7 28
  127.0527 1.8 74
  128.0608 2.9 119
//