MassBank Record: SM841101



 Desisopropylatrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM841101
RECORD_TITLE: Desisopropylatrazine; 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 8411

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$EXACT_MASS: 173.04682 CH$SMILES: CCNc1nc(N)nc(Cl)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: 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$CHROMATOGRAPHY: RETENTION_TIME 3.748 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.054 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-2900000000-49e08642ff7ff0396bbc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9793 CHClN+ 1 61.9792 1.29 68.0244 C2H2N3+ 1 68.0243 1.24 71.0604 C3H7N2+ 1 71.0604 0.84 79.0058 CH4ClN2+ 1 79.0058 0.49 90.0105 C3H5ClN+ 1 90.0105 0.29 96.0556 C4H6N3+ 1 96.0556 0.12 104.001 C2H3ClN3+ 1 104.001 0.11 110.0461 C3H4N5+ 1 110.0461 -0.01 128.0566 C3H6N5O+ 2 128.0567 -0.35 132.0323 C4H7ClN3+ 1 132.0323 0 138.0774 C5H8N5+ 1 138.0774 -0.14 146.0228 C3H5ClN5+ 1 146.0228 0.04 160.0131 C2H3ClN7+ 2 160.0133 -1.08 174.0542 C5H9ClN5+ 1 174.0541 0.32 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 61.9793 201923 2 68.0244 2972610.8 40 71.0604 1737974 23 79.0058 7503474 103 90.0105 344123.9 4 96.0556 8103869.5 111 104.001 4307169 59 110.0461 705218.6 9 128.0566 74679.5 1 132.0323 7830487.5 107 138.0774 1706128 23 146.0228 4295885 58 160.0131 137388 1 174.0542 72753096 999 //