MassBank Record: MSBNK-BAFG-CSL2311094677
ACCESSION: MSBNK-BAFG-CSL2311094677
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; 130 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$NAME: Terbutylazine-2-hydroxy
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C9H17N5O
CH$EXACT_MASS: 211.1433
CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS
66753-07-9
CH$LINK: INCHIKEY
OYTCZOJKXCTBHG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.981 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
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: splash10-014l-9000000000-0df0ddfe943f7cdc8a92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
41.0224 5.4 159
42.029 1.4 41
43.0384 26.9 792
44.0201 1.9 55
53.0175 0.6 17
57.0763 1.1 32
58.0708 1.1 32
58.0822 0.6 17
68.0283 5.2 153
69.0127 33.9 999
69.0432 1.2 35
//