ACCESSION: MSBNK-BAFG-CSL23111017990
RECORD_TITLE: Pethoxamid; 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$NAME: Pethoxamid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-014r-9200000000-ffa9b35aa3f488ccbe8c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  37.007 2.1 136
  38.015 2.3 149
  39.023 11.8 765
  41.0388 1.2 77
  48.9835 0.5 32
  50.0146 2.4 155
  51.0227 5.6 363
  61.0064 1.6 103
  62.0144 2.8 181
  63.0224 6.7 434
  65.0379 15.3 992
  74.0144 1.3 84
  75.0219 1.7 110
  76.0299 0.5 32
  77.0377 5.6 363
  78.0451 0.6 38
  87.0217 0.5 32
  88.0296 0.6 38
  89.0375 7.8 505
  91.0532 4.9 317
  102.0449 1.4 90
  114.0444 0.7 45
  115.0529 15.4 999
  126.0446 0.7 45
  127.0528 1 64
  128.0603 2.4 155
//