MassBank Record: MSBNK-BAFG-CSL23111016595
ACCESSION: MSBNK-BAFG-CSL23111016595
RECORD_TITLE: Desethylterbuthylazine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-9000000000-515ac45550583cc33532
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
35.999 3.3 16
37.0073 13.4 67
38.0028 3.6 18
38.015 11.3 57
39.0231 37.7 190
41.0137 16.8 84
41.0384 3.5 17
42.0217 24 121
42.0324 5.5 27
43.0296 178.2 899
53.0135 14.7 74
61.9794 197.9 999
68.0243 34.7 175
//