MassBank Record: UF402601



 Desethylterbutylazine; 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: UF402601
RECORD_TITLE: Desethylterbutylazine; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4026

CH$NAME: Desethylterbutylazine CH$NAME: Terbuthylazin-desethyl CH$NAME: 2-N-Tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H12ClN5 CH$EXACT_MASS: 201.0781 CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: CHEBI 83522 CH$LINK: PUBCHEM CID:108201 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 97278
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 21.882 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 228.1271 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 MS$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: splash10-6zh0000000-e0b90f7b452e976c4307 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0602 C3H7N2+ 1 71.0604 -1.8 79.0057 CH4ClN2+ 1 79.0058 -1.2 90.0105 C3H5ClN+ 1 90.0105 -0.36 96.0555 C4H6N3+ 1 96.0556 -1.24 104.0009 C2H3ClN3+ 1 104.001 -1.04 107.0369 C3H8ClN2+ 1 107.0371 -1.7 124.0868 C6H10N3+ 1 124.0869 -0.87 132.0322 C4H7ClN3+ 1 132.0323 -1.07 138.0773 C5H8N5+ 1 138.0774 -0.88 146.0227 C3H5ClN5+ 1 146.0228 -0.76 166.1086 C7H12N5+ 1 166.1087 -0.86 174.054 C5H9ClN5+ 1 174.0541 -0.74 202.0852 C7H13ClN5+ 1 202.0854 -0.8 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 71.0602 49731.5 87 79.0057 13103.8 23 90.0105 7914.8 14 96.0555 155709.3 275 104.0009 176466.2 312 107.0369 2853.5 5 124.0868 322762.3 571 132.0322 422782.8 747 138.0773 12928.9 22 146.0227 11223.6 19 166.1086 79064.2 139 174.054 116789 206 202.0852 564676.5 999 //