ACCESSION: MSBNK-BAFG-CSL23111016594
RECORD_TITLE: Desethylterbuthylazine; 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$NAME: Desethylterbuthylazine
CH$COMPOUND_CLASS: Herbicide; Transformation_product; Metabolite
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0781
CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-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 9.136 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$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$SPLASH: splash10-01ox-9000000000-1901d02406256c061de5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.9997 4.3 27
  37.0073 16.8 105
  38.0033 2.5 15
  38.015 13.2 82
  39.0231 36.7 230
  41.0135 15 94
  41.0389 2.4 15
  42.0216 25 157
  42.033 6.8 42
  43.0295 148.9 935
  52.0055 1.9 11
  53.0132 15.7 98
  61.9795 159 999
  68.0244 21.9 137
  86.9737 1.6 10
//