MassBank Record: UF403001



 Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403001
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4030

CH$NAME: Desisopropylatrazine CH$NAME: 6-Chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H8ClN5 CH$EXACT_MASS: 173.0468 CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 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$LINK: CHEBI 27399 CH$LINK: KEGG C06556 CH$LINK: PUBCHEM CID:13878 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13278
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.341 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326 MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-2900000000-3e9ff3fbba4d9d8f6c47 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -0.94 79.0057 CH4ClN2+ 1 79.0058 -0.43 90.0106 C3H5ClN+ 1 90.0105 0.82 96.0556 C4H6N3+ 1 96.0556 -0.37 104.001 C2H3ClN3+ 1 104.001 -0.31 110.0461 C3H4N5+ 1 110.0461 0.15 132.0323 C4H7ClN3+ 1 132.0323 -0.15 138.0774 C5H8N5+ 1 138.0774 -0.11 146.0228 C3H5ClN5+ 1 146.0228 -0.24 174.0541 C5H9ClN5+ 1 174.0541 -0.13 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 71.0603 34832.1 34 79.0057 176963.2 175 90.0106 8208.3 8 96.0556 224121.4 221 104.001 197014 195 110.0461 15048.1 14 132.0323 328213.7 324 138.0774 65852.8 65 146.0228 176830.4 175 174.0541 1008895.1 999 //