ACCESSION: MSBNK-BAFG-CSL2311094006
RECORD_TITLE: Terbuthylazine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fka-6900000000-acf6ec3108669dd83f2e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0381 19.8 70
  57.075 12 42
  61.9836 21.6 77
  68.0291 157.4 563
  71.0639 55.6 199
  79.0092 141.5 506
  90.0118 7.2 25
  96.0575 181.4 649
  104.0022 244.6 875
  110.0462 28.6 102
  132.0327 159.3 570
  138.0776 39.7 142
  146.0232 114.5 409
  174.0546 279.1 999
//