MassBank Record: UF402503



 Desethylatrazine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402503
RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 35; 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 4025

CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-Chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H10ClN5 CH$EXACT_MASS: 187.0625 CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: CHEBI 28212 CH$LINK: KEGG C06559 CH$LINK: PUBCHEM CID:22563 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21157
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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 19.159 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 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$SPLASH: splash10-000b-0900000000-b05ea11cc948ebb7184d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0243 C2H2N3+ 1 68.0243 -1.01 79.0058 CH4ClN2+ 1 79.0058 0.06 104.001 C2H3ClN3+ 1 104.001 -0.09 110.0461 C3H4N5+ 1 110.0461 -0.19 110.0709 C5H8N3+ 1 110.0713 -3.57 146.0227 C3H5ClN5+ 1 146.0228 -0.76 152.0928 C6H10N5+ 1 152.0931 -1.49 188.0697 C6H11ClN5+ 1 188.0697 -0.18 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 68.0243 10623.3 3 79.0058 21535.2 6 104.001 34913.5 10 110.0461 42505.5 12 110.0709 3507.2 1 146.0227 3313875.8 999 152.0928 4035.4 1 188.0697 2423514.8 730 //