MassBank Record: EA275913



 Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA275913
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2759

CH$NAME: Cyanazine CH$NAME: 2-[[4-chloranyl-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H13ClN6 CH$EXACT_MASS: 240.0890 CH$SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: CHEBI 38069 CH$LINK: KEGG C14299 CH$LINK: PUBCHEM CID:30773 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28552
AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 241.0971 MS$FOCUSED_ION: PRECURSOR_M/Z 241.0963 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0uxr-9600000000-d2aaf52759d3fa4591bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.44 61.9792 CHClN+ 1 61.9792 -0.37 67.0291 C3H3N2+ 1 67.0291 0.38 68.0243 C2H2N3+ 1 68.0243 0.39 71.0604 C3H7N2+ 1 71.0604 0.22 79.0058 CH4ClN2+ 1 79.0058 -0.03 83.0604 C4H7N2+ 1 83.0604 0.06 85.076 C4H9N2+ 1 85.076 0.3 90.0105 C3H5ClN+ 1 90.0105 -0.04 95.0604 C5H7N2+ 1 95.0604 0.16 96.0556 C4H6N3+ 1 96.0556 -0.04 104.001 C2H3ClN3+ 1 104.001 0.18 108.0556 C5H6N3+ 1 108.0556 -0.5 110.0461 C3H4N5+ 1 110.0461 -0.38 110.0712 C5H8N3+ 1 110.0713 -0.31 111.0789 C5H9N3+ 1 111.0791 -1.79 119.037 C4H8ClN2+ 1 119.0371 -0.27 132.0323 C4H7ClN3+ 1 132.0323 -0.31 136.0868 C7H10N3+ 1 136.0869 -0.62 138.0774 C5H8N5+ 1 138.0774 -0.45 144.032 C5H7ClN3+ 1 144.0323 -1.81 146.0227 C3H5ClN5+ 1 146.0228 -0.47 150.0774 C6H8N5+ 1 150.0774 -0.41 173.0587 C6H10ClN4+ 1 173.0589 -0.81 174.054 C5H9ClN5+ 1 174.0541 -0.4 177.0885 C7H9N6+ 1 177.0883 0.96 186.0541 C6H9ClN5+ 1 186.0541 0.22 214.0851 C8H13ClN5+ 1 214.0854 -1.4 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 58.0651 20936.9 24 61.9792 82607 98 67.0291 12818 15 68.0243 754615.9 900 71.0604 277498.5 331 79.0058 141199.9 168 83.0604 233549.9 278 85.076 7319.5 8 90.0105 17770.3 21 95.0604 4587.8 5 96.0556 224773.2 268 104.001 837224 999 108.0556 29960.9 35 110.0461 21611.4 25 110.0712 27068.5 32 111.0789 6338.6 7 119.037 33689.5 40 132.0323 135853 162 136.0868 38568.2 46 138.0774 17617.1 21 144.032 7795.9 9 146.0227 66164.5 78 150.0774 7582.8 9 173.0587 8215.9 9 174.054 38133.9 45 177.0885 3974.7 4 186.0541 7651.4 9 214.0851 41224.3 49 //