MassBank Record: EA275910



 Cyanazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA275910
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-03di-0190000000-aa56870edec2aa1cf701 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.61 61.9791 CHClN+ 1 61.9792 -2.15 68.0243 C2H2N3+ 1 68.0243 -0.05 71.0603 C3H7N2+ 1 71.0604 -1.05 79.0058 CH4ClN2+ 1 79.0058 0.86 83.0603 C4H7N2+ 1 83.0604 -0.78 90.0106 C3H5ClN+ 1 90.0105 1.63 96.0556 C4H6N3+ 1 96.0556 -0.04 104.001 C2H3ClN3+ 1 104.001 -0.01 110.0713 C5H8N3+ 1 110.0713 0.24 119.0371 C4H8ClN2+ 1 119.0371 0.06 132.0323 C4H7ClN3+ 1 132.0323 -0.01 136.0869 C7H10N3+ 1 136.0869 -0.17 138.0775 C5H8N5+ 1 138.0774 0.78 146.0228 C3H5ClN5+ 1 146.0228 -0.34 163.098 C8H11N4+ 1 163.0978 0.9 171.0429 C6H8ClN4+ 1 171.0432 -1.58 173.0588 C6H10ClN4+ 1 173.0589 -0.06 174.0541 C5H9ClN5+ 1 174.0541 -0.23 177.0884 C7H9N6+ 1 177.0883 0.39 178.1087 C8H12N5+ 1 178.1087 -0.23 180.1244 C8H14N5+ 1 180.1244 0.1 186.054 C6H9ClN5+ 1 186.0541 -0.53 205.1195 C9H13N6+ 1 205.1196 -0.44 214.0855 C8H13ClN5+ 1 214.0854 0.24 241.0962 C9H14ClN6+ 1 241.0963 -0.45 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 58.0651 7437 1 61.9791 14306.4 2 68.0243 181931.9 37 71.0603 41976.9 8 79.0058 56541.4 11 83.0603 27491.4 5 90.0106 13194.5 2 96.0556 337571.6 69 104.001 243099.3 50 110.0713 56187.2 11 119.0371 60088.3 12 132.0323 168058.9 34 136.0869 58562.4 12 138.0775 20454.1 4 146.0228 74633.7 15 163.098 62555.9 12 171.0429 22521.1 4 173.0588 53926.6 11 174.0541 478512.2 99 177.0884 46828.1 9 178.1087 49469.6 10 180.1244 10835.1 2 186.054 67185 13 205.1195 354211.9 73 214.0855 4827651.2 999 241.0962 1771289.7 366 //