MassBank Record: MSBNK-BAFG-CSL23111017899
ACCESSION: MSBNK-BAFG-CSL23111017899
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QTOF; MS2; 20 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$NAME: Deisopropylatrazine
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C5H8ClN5
CH$EXACT_MASS: 173.0468
CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS
1007-28-9
CH$LINK: INCHIKEY
IVENSCMCQBJAKW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 5.858 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
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: splash10-00fr-2900000000-cdf999cc5bd515e5a401
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
43.0282 0.8 37
68.0236 1.8 84
71.0588 0.7 32
79.0053 2.8 131
96.0542 4.4 206
97.0572 1.2 56
103.9994 2 93
132.0301 4.4 206
133.0321 0.8 37
138.0755 0.8 37
146.0202 3.1 145
147.0232 0.9 42
174.0526 21.3 999
175.0543 9.8 459
//
system version 2.2.6-SNAPSHOT