ACCESSION: MSBNK-BAFG-CSL23111017992
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-02ti-9100000000-4e6497ace873f906f224
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0071 2.2 181
  38.015 1.9 156
  39.0229 12.1 999
  41.0383 1 82
  48.9836 0.5 41
  49.0069 0.6 49
  50.0147 3.4 280
  51.0224 5.4 445
  61.0066 1.9 156
  62.0145 3.7 305
  63.0223 6.7 553
  65.0381 9.8 809
  74.0138 1.8 148
  75.0221 1.3 107
  76.0298 0.7 57
  77.038 3.3 272
  78.0453 0.7 57
  86.0139 1.3 107
  87.0215 0.6 49
  89.0376 7.1 586
  91.0525 2.7 222
  102.0443 1.2 99
  114.0442 0.5 41
  115.0527 9.7 800
  126.0458 0.8 66
  127.0528 0.9 74
  128.0615 1 82
//