ACCESSION: MSBNK-BAFG-CSL23111018311
RECORD_TITLE: Isoxaben; 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$NAME: Isoxaben
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 12.747 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$SPLASH: splash10-0udi-9000000000-99339f123c087e9290c7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  36.0001 1.2 20
  37.0071 3.2 53
  38.0016 1 16
  38.0146 3.8 63
  39.0226 6 100
  41.002 0.7 11
  41.0384 1 16
  49.0069 4.2 70
  50.0147 36.3 606
  51.0227 59.8 999
  53.002 12.4 207
  53.0374 0.6 10
  55.0173 27.3 456
  59.9988 1.5 25
  61.0071 6.7 111
  62.0144 11.5 192
  63.0225 32.3 539
  64.0304 5.3 88
  65.0379 1.6 26
  66.0452 0.8 13
  68.9962 1.8 30
  73.0056 1.6 26
  74.0143 9.5 158
  75.022 8.3 138
  77.0376 2.1 35
  79.017 9.4 157
  91.0161 0.7 11
  92.025 1.9 31
  107.0122 18.6 310
//