MassBank Record: MSBNK-BAFG-CSL2311094001
ACCESSION: MSBNK-BAFG-CSL2311094001
RECORD_TITLE: Terbuthylazine; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
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$NAME: Terbuthylazine
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C9H16ClN5
CH$EXACT_MASS: 229.1094
CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS
5915-41-3
CH$LINK: INCHIKEY
FZXISNSWEXTPMF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.917 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
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: splash10-00di-2900000000-c36b49839278c6e7f1f5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
57.075 12.7 13
68.0283 50 54
71.0638 26.2 28
79.009 120.9 132
96.0571 157.4 172
104.0015 88.3 96
110.0458 19.2 20
132.0326 199.9 218
138.0771 50.4 55
146.0228 156.2 170
174.0537 914 999
230.1159 21.4 23
//