ACCESSION: MSBNK-BAFG-CSL23111018320
RECORD_TITLE: Isoxaben; LC-ESI-QTOF; MS2; 150 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$NAME: Isoxaben
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₈H₂₄N₂O₄
CH$EXACT_MASS: 332.1736
CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC
CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
CH$LINK: CAS 82558-50-7
CH$LINK: INCHIKEY PMHURSZHKKJGBM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.747 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
MS$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$SPLASH: splash10-0w29-9000000000-166e4df54cd993591cf2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.9985 0.8 16
  37.0075 4.1 85
  38.0029 0.9 18
  38.0144 4.3 90
  39.0223 5.5 115
  41.0015 0.7 14
  41.0382 0.9 18
  49.0072 5.9 123
  50.0149 40.3 844
  51.0226 47.7 999
  53.0019 13.5 282
  53.0375 0.6 12
  55.0174 20.7 433
  59.9988 1.6 33
  61.0066 6.7 140
  62.0143 12.7 265
  63.0225 32.1 672
  64.0301 2.7 56
  65.0379 1.6 33
  68.9969 1.3 27
  73.0061 2.4 50
  74.0146 9.6 201
  75.0225 5.5 115
  77.0377 1.1 23
  79.0174 6.1 127
  91.0178 0.5 10
  92.024 0.6 12
  107.0117 6.7 140
//