MassBank Record: SM840901



 Desethylterbutylazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM840901
RECORD_TITLE: Desethylterbutylazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8409

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: 201.07812 CH$SMILES: CC(C)(C)Nc1nc(N)nc(Cl)n1 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.822 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 228.1274 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-1490000000-dda446021d582a1a1c6c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9792 CHClN+ 1 61.9792 0.67 68.0244 C2H2N3+ 1 68.0243 0.9 71.0604 C3H7N2+ 1 71.0604 0.62 79.0058 CH4ClN2+ 1 79.0058 0.39 90.0105 C3H5ClN+ 1 90.0105 0.12 96.0556 C4H6N3+ 1 96.0556 -0.28 104.001 C2H3ClN3+ 1 104.001 -0.25 107.0371 C3H8ClN2+ 1 107.0371 0.24 124.0869 C6H10N3+ 1 124.0869 -0.11 132.0323 C4H7ClN3+ 1 132.0323 -0.35 138.0774 C5H8N5+ 1 138.0774 -0.25 146.0227 C3H5ClN5+ 1 146.0228 -0.9 166.1087 C7H12N5+ 1 166.1087 0.03 174.0541 C5H9ClN5+ 1 174.0541 0.05 202.0853 C7H13ClN5+ 1 202.0854 -0.27 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 61.9792 662801.7 2 68.0244 6208741.5 23 71.0604 11698598 45 79.0058 2038815.8 7 90.0105 1262522.2 4 96.0556 20134970 77 104.001 19824196 76 107.0371 288313.2 1 124.0869 44396308 171 132.0323 46170128 178 138.0774 1232880.5 4 146.0227 965421.5 3 166.1087 5972685 23 174.0541 11512290 44 202.0853 258808848 999 //