MassBank Record: MSBNK-BAFG-CSL23111016588
ACCESSION: MSBNK-BAFG-CSL23111016588
RECORD_TITLE: Desethylterbuthylazine; 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$NAME: Desethylterbuthylazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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-b4ad44be1e7cb9cfe9ce
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
35.9991 4.6 36
37.0072 15.7 125
38.0035 3.1 24
38.0152 12.7 101
39.0232 32.8 262
41.0135 14.9 119
41.0389 1.8 14
42.0219 26.9 215
42.033 4.1 32
43.0295 124.9 999
52.0052 2 15
53.0136 16.1 128
61.9795 119.5 955
68.0244 11.8 94
//