MassBank Record: MSBNK-BAFG-CSL23111017898
ACCESSION: MSBNK-BAFG-CSL23111017898
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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: splash10-0vov-9600000000-291209428c4175311d63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
43.0285 2.6 552
61.978 0.9 191
68.0236 4.7 999
69.0268 0.7 148
71.0598 1.7 361
79.0052 2.1 446
96.0543 2.7 573
97.057 0.6 127
103.9998 4.7 999
132.0301 1.8 382
133.0333 0.6 127
138.0771 0.4 85
146.0215 1.2 255
147.0263 0.6 127
174.0523 1.6 340
175.0558 0.4 85
//
system version 2.2.6-SNAPSHOT